forked from lijiext/lammps
apply clang-format settings to the c++ sources in the unittest tree
This commit is contained in:
parent
4d62ea98cf
commit
3db944decc
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@ -13,32 +13,32 @@
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// unit tests for angle styles intended for molecular systems
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#include "yaml_reader.h"
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#include "yaml_writer.h"
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#include "error_stats.h"
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#include "test_config.h"
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#include "test_config_reader.h"
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#include "test_main.h"
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#include "yaml_reader.h"
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#include "yaml_writer.h"
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#include "gtest/gtest.h"
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include "lammps.h"
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#include "angle.h"
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#include "atom.h"
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#include "modify.h"
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#include "compute.h"
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#include "force.h"
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#include "angle.h"
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#include "info.h"
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#include "input.h"
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#include "lammps.h"
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#include "modify.h"
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#include "universe.h"
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#include <mpi.h>
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#include <cstdio>
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#include <cstring>
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#include <cstdlib>
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#include <cctype>
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#include <cstdio>
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#include <cstdlib>
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#include <cstring>
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#include <ctime>
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#include <mpi.h>
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#include <iostream>
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#include <map>
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@ -46,12 +46,13 @@
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#include <utility>
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#include <vector>
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using ::testing::StartsWith;
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using ::testing::HasSubstr;
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using ::testing::StartsWith;
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using namespace LAMMPS_NS;
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static void delete_file(const std::string & filename) {
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static void delete_file(const std::string &filename)
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{
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remove(filename.c_str());
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};
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@ -63,9 +64,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
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delete lmp;
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}
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LAMMPS *init_lammps(int argc, char **argv,
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const TestConfig &cfg,
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const bool newton=true)
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LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
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{
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LAMMPS *lmp;
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@ -74,7 +73,7 @@ LAMMPS *init_lammps(int argc, char **argv,
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// check if prerequisite styles are available
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Info *info = new Info(lmp);
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int nfail = 0;
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for (auto& prerequisite : cfg.prerequisites) {
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for (auto &prerequisite : cfg.prerequisites) {
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std::string style = prerequisite.second;
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// this is a test for angle styles, so if the suffixed
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@ -86,19 +85,19 @@ LAMMPS *init_lammps(int argc, char **argv,
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}
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}
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if (!info->has_style(prerequisite.first,style)) ++nfail;
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if (!info->has_style(prerequisite.first, style)) ++nfail;
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}
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if (nfail > 0) {
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delete info;
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cleanup_lammps(lmp,cfg);
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cleanup_lammps(lmp, cfg);
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return nullptr;
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}
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// utility lambdas to improve readability
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auto command = [&](const std::string & line) {
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auto command = [&](const std::string &line) {
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lmp->input->one(line.c_str());
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};
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auto parse_input_script = [&](const std::string & filename) {
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auto parse_input_script = [&](const std::string &filename) {
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lmp->input->file(filename.c_str());
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};
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@ -110,7 +109,7 @@ LAMMPS *init_lammps(int argc, char **argv,
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command("variable input_dir index " + INPUT_FOLDER);
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for (auto& pre_command : cfg.pre_commands) {
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for (auto &pre_command : cfg.pre_commands) {
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command(pre_command);
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}
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@ -119,11 +118,11 @@ LAMMPS *init_lammps(int argc, char **argv,
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command("angle_style " + cfg.angle_style);
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for (auto& angle_coeff : cfg.angle_coeff) {
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for (auto &angle_coeff : cfg.angle_coeff) {
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command("angle_coeff " + angle_coeff);
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}
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for (auto& post_command : cfg.post_commands) {
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for (auto &post_command : cfg.post_commands) {
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command(post_command);
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}
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@ -138,7 +137,7 @@ LAMMPS *init_lammps(int argc, char **argv,
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void run_lammps(LAMMPS *lmp)
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{
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// utility lambda to improve readability
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auto command = [&](const std::string & line) {
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auto command = [&](const std::string &line) {
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lmp->input->one(line.c_str());
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};
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@ -153,7 +152,7 @@ void run_lammps(LAMMPS *lmp)
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void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
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{
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// utility lambda to improve readability
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auto command = [&](const std::string & line) {
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auto command = [&](const std::string &line) {
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lmp->input->one(line.c_str());
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};
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@ -164,14 +163,13 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
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command("angle_style " + cfg.angle_style);
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}
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if ((cfg.angle_style.substr(0,6) == "hybrid")
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|| !lmp->force->angle->writedata) {
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for (auto& angle_coeff : cfg.angle_coeff) {
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if ((cfg.angle_style.substr(0, 6) == "hybrid") || !lmp->force->angle->writedata) {
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for (auto &angle_coeff : cfg.angle_coeff) {
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command("angle_coeff " + angle_coeff);
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}
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}
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for (auto& post_command : cfg.post_commands) {
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for (auto &post_command : cfg.post_commands) {
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command(post_command);
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}
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@ -181,10 +179,10 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
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void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
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{
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// utility lambdas to improve readability
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auto command = [&](const std::string & line) {
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auto command = [&](const std::string &line) {
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lmp->input->one(line.c_str());
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};
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auto parse_input_script = [&](const std::string & filename) {
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auto parse_input_script = [&](const std::string &filename) {
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lmp->input->file(filename.c_str());
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};
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@ -194,7 +192,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
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command("variable newton_bond delete");
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command("variable newton_bond index on");
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for (auto& pre_command : cfg.pre_commands) {
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for (auto &pre_command : cfg.pre_commands) {
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command(pre_command);
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}
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@ -204,10 +202,10 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
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std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;
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parse_input_script(input_file);
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for (auto& angle_coeff : cfg.angle_coeff) {
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for (auto &angle_coeff : cfg.angle_coeff) {
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command("angle_coeff " + angle_coeff);
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}
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for (auto& post_command : cfg.post_commands) {
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for (auto &post_command : cfg.post_commands) {
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command(post_command);
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}
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command("run 0 post no");
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@ -218,16 +216,15 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
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void generate_yaml_file(const char *outfile, const TestConfig &config)
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{
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// initialize system geometry
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const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite" };
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const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
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char **argv = (char **)args;
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int argc = sizeof(args)/sizeof(char *);
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LAMMPS *lmp = init_lammps(argc,argv,config);
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int argc = sizeof(args) / sizeof(char *);
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LAMMPS *lmp = init_lammps(argc, argv, config);
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if (!lmp) {
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std::cerr << "One or more prerequisite styles are not available "
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"in this LAMMPS configuration:\n";
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for (auto& prerequisite : config.prerequisites) {
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std::cerr << prerequisite.first << "_style "
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<< prerequisite.second << "\n";
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"in this LAMMPS configuration:\n";
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for (auto &prerequisite : config.prerequisites) {
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std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
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}
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return;
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}
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@ -245,7 +242,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
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// date_generated
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std::time_t now = time(NULL);
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block = ctime(&now);
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block = block.substr(0,block.find("\n")-1);
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block = block.substr(0, block.find("\n") - 1);
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writer.emit("date_generated", block);
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// epsilon
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// prerequisites
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block.clear();
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for (auto& prerequisite : config.prerequisites) {
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for (auto &prerequisite : config.prerequisites) {
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block += prerequisite.first + " " + prerequisite.second + "\n";
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}
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writer.emit_block("prerequisites", block);
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// pre_commands
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block.clear();
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for (auto& command : config.pre_commands) {
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for (auto &command : config.pre_commands) {
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block += command + "\n";
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}
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writer.emit_block("pre_commands", block);
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// post_commands
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block.clear();
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for (auto& command : config.post_commands) {
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for (auto &command : config.post_commands) {
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block += command + "\n";
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}
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writer.emit_block("post_commands", block);
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// angle_coeff
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block.clear();
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for (auto& angle_coeff : config.angle_coeff) {
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for (auto &angle_coeff : config.angle_coeff) {
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block += angle_coeff + "\n";
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}
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writer.emit_block("angle_coeff", block);
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// equilibrium angle
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std::stringstream eqstr;
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eqstr << lmp->atom->nangletypes;
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for (int i=0; i < lmp->atom->nangletypes; ++i) {
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eqstr << " " << lmp->force->angle->equilibrium_angle(i+1);
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for (int i = 0; i < lmp->atom->nangletypes; ++i) {
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eqstr << " " << lmp->force->angle->equilibrium_angle(i + 1);
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}
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writer.emit("equilibrium", eqstr.str());
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// extract
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block.clear();
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std::stringstream outstr;
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for (auto& data : config.extract) {
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for (auto &data : config.extract) {
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outstr << data.first << " " << data.second << std::endl;
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}
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writer.emit_block("extract", outstr.str());
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// init_stress
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double *stress = lmp->force->angle->virial;
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snprintf(buf,bufsize,"% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e",
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stress[0],stress[1],stress[2],stress[3],stress[4],stress[5]);
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snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0],
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stress[1], stress[2], stress[3], stress[4], stress[5]);
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writer.emit_block("init_stress", buf);
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// init_forces
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block.clear();
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double **f = lmp->atom->f;
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tagint *tag = lmp->atom->tag;
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for (int i=0; i < natoms; ++i) {
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snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
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(int)tag[i], f[i][0], f[i][1], f[i][2]);
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for (int i = 0; i < natoms; ++i) {
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snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
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f[i][2]);
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block += buf;
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}
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writer.emit_block("init_forces", block);
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// run_stress
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stress = lmp->force->angle->virial;
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snprintf(buf,bufsize,"% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e",
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stress[0],stress[1],stress[2],stress[3],stress[4],stress[5]);
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snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0],
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stress[1], stress[2], stress[3], stress[4], stress[5]);
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writer.emit_block("run_stress", buf);
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block.clear();
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f = lmp->atom->f;
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tag = lmp->atom->tag;
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for (int i=0; i < natoms; ++i) {
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snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
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(int)tag[i], f[i][0], f[i][1], f[i][2]);
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for (int i = 0; i < natoms; ++i) {
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snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
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f[i][2]);
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block += buf;
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}
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writer.emit_block("run_forces", block);
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cleanup_lammps(lmp,config);
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cleanup_lammps(lmp, config);
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return;
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}
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TEST(AngleStyle, plain) {
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const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite" };
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TEST(AngleStyle, plain)
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{
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const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
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char **argv = (char **)args;
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int argc = sizeof(args)/sizeof(char *);
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int argc = sizeof(args) / sizeof(char *);
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::testing::internal::CaptureStdout();
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LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
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LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
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std::string output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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if (!lmp) {
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std::cerr << "One or more prerequisite styles are not available "
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"in this LAMMPS configuration:\n";
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for (auto& prerequisite : test_config.prerequisites) {
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std::cerr << prerequisite.first << "_style "
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<< prerequisite.second << "\n";
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"in this LAMMPS configuration:\n";
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for (auto &prerequisite : test_config.prerequisites) {
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std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
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}
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GTEST_SKIP();
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}
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// abort if running in parallel and not all atoms are local
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const int nlocal = lmp->atom->nlocal;
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ASSERT_EQ(lmp->atom->natoms,nlocal);
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ASSERT_EQ(lmp->atom->natoms, nlocal);
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double epsilon = test_config.epsilon;
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double **f=lmp->atom->f;
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tagint *tag=lmp->atom->tag;
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double **f = lmp->atom->f;
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tagint *tag = lmp->atom->tag;
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ErrorStats stats;
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stats.reset();
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const std::vector<coord_t> &f_ref = test_config.init_forces;
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ASSERT_EQ(nlocal+1,f_ref.size());
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for (int i=0; i < nlocal; ++i) {
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ASSERT_EQ(nlocal + 1, f_ref.size());
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for (int i = 0; i < nlocal; ++i) {
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EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
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EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
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EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
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}
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if (print_stats)
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std::cerr << "init_forces stats, newton on: " << stats << std::endl;
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if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
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Angle *angle = lmp->force->angle;
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double *stress = angle->virial;
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@ -401,13 +397,11 @@ TEST(AngleStyle, plain) {
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EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
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if (print_stats)
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std::cerr << "init_stress stats, newton on: " << stats << std::endl;
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if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;
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stats.reset();
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EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
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if (print_stats)
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std::cerr << "init_energy stats, newton on: " << stats << std::endl;
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if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
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if (!verbose) ::testing::internal::CaptureStdout();
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run_lammps(lmp);
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@ -416,15 +410,14 @@ TEST(AngleStyle, plain) {
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f = lmp->atom->f;
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stress = angle->virial;
|
||||
const std::vector<coord_t> &f_run = test_config.run_forces;
|
||||
ASSERT_EQ(nlocal+1,f_run.size());
|
||||
ASSERT_EQ(nlocal + 1, f_run.size());
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
|
||||
for (int i = 0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "run_forces stats, newton on: " << stats << std::endl;
|
||||
if (print_stats) std::cerr << "run_forces stats, newton on: " << stats << std::endl;
|
||||
|
||||
stress = angle->virial;
|
||||
stats.reset();
|
||||
|
@ -434,52 +427,47 @@ TEST(AngleStyle, plain) {
|
|||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_stress stats, newton on: " << stats << std::endl;
|
||||
if (print_stats) std::cerr << "run_stress stats, newton on: " << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
int id = lmp->modify->find_compute("sum");
|
||||
double energy = lmp->modify->compute[id]->compute_scalar();
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_energy stats, newton on: " << stats << std::endl;
|
||||
if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
cleanup_lammps(lmp,test_config);
|
||||
lmp = init_lammps(argc,argv,test_config,false);
|
||||
cleanup_lammps(lmp, test_config);
|
||||
lmp = init_lammps(argc, argv, test_config, false);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
// skip over these tests if newton bond is forced to be on
|
||||
if (lmp->force->newton_bond == 0) {
|
||||
|
||||
f=lmp->atom->f;
|
||||
tag=lmp->atom->tag;
|
||||
f = lmp->atom->f;
|
||||
tag = lmp->atom->tag;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
for (int i = 0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "init_forces stats, newton off:" << stats << std::endl;
|
||||
if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
angle = lmp->force->angle;
|
||||
stress = angle->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2*epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 2 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 2 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2 * epsilon);
|
||||
if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
|
||||
if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
run_lammps(lmp);
|
||||
|
@ -488,13 +476,12 @@ TEST(AngleStyle, plain) {
|
|||
f = lmp->atom->f;
|
||||
stress = angle->virial;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
|
||||
for (int i = 0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
|
||||
if (print_stats) std::cerr << "run_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
stress = angle->virial;
|
||||
stats.reset();
|
||||
|
@ -504,33 +491,30 @@ TEST(AngleStyle, plain) {
|
|||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
|
||||
if (print_stats) std::cerr << "run_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
id = lmp->modify->find_compute("sum");
|
||||
energy = lmp->modify->compute[id]->compute_scalar();
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
|
||||
if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl;
|
||||
}
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
restart_lammps(lmp, test_config);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
f=lmp->atom->f;
|
||||
tag=lmp->atom->tag;
|
||||
f = lmp->atom->f;
|
||||
tag = lmp->atom->tag;
|
||||
stats.reset();
|
||||
ASSERT_EQ(nlocal+1,f_ref.size());
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
ASSERT_EQ(nlocal + 1, f_ref.size());
|
||||
for (int i = 0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "restart_forces stats:" << stats << std::endl;
|
||||
if (print_stats) std::cerr << "restart_forces stats:" << stats << std::endl;
|
||||
|
||||
angle = lmp->force->angle;
|
||||
stress = angle->virial;
|
||||
|
@ -541,29 +525,26 @@ TEST(AngleStyle, plain) {
|
|||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "restart_stress stats:" << stats << std::endl;
|
||||
if (print_stats) std::cerr << "restart_stress stats:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "restart_energy stats:" << stats << std::endl;
|
||||
if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
data_lammps(lmp, test_config);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
f=lmp->atom->f;
|
||||
tag=lmp->atom->tag;
|
||||
f = lmp->atom->f;
|
||||
tag = lmp->atom->tag;
|
||||
stats.reset();
|
||||
ASSERT_EQ(nlocal+1,f_ref.size());
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
ASSERT_EQ(nlocal + 1, f_ref.size());
|
||||
for (int i = 0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "data_forces stats:" << stats << std::endl;
|
||||
if (print_stats) std::cerr << "data_forces stats:" << stats << std::endl;
|
||||
|
||||
angle = lmp->force->angle;
|
||||
stress = angle->virial;
|
||||
|
@ -574,37 +555,35 @@ TEST(AngleStyle, plain) {
|
|||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "data_stress stats:" << stats << std::endl;
|
||||
if (print_stats) std::cerr << "data_stress stats:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "data_energy stats:" << stats << std::endl;
|
||||
if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
cleanup_lammps(lmp,test_config);
|
||||
cleanup_lammps(lmp, test_config);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
};
|
||||
|
||||
TEST(AngleStyle, omp) {
|
||||
TEST(AngleStyle, omp)
|
||||
{
|
||||
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
|
||||
const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen",
|
||||
"-nocite", "-pk", "omp", "4", "-sf", "omp"};
|
||||
const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
|
||||
"-pk", "omp", "4", "-sf", "omp"};
|
||||
char **argv = (char **)args;
|
||||
int argc = sizeof(args)/sizeof(char *);
|
||||
int argc = sizeof(args) / sizeof(char *);
|
||||
|
||||
::testing::internal::CaptureStdout();
|
||||
LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
|
||||
LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
|
||||
std::string output = ::testing::internal::GetCapturedStdout();
|
||||
if (verbose) std::cout << output;
|
||||
|
||||
if (!lmp) {
|
||||
std::cerr << "One or more prerequisite styles with /omp suffix\n"
|
||||
"are not available in this LAMMPS configuration:\n";
|
||||
for (auto& prerequisite : test_config.prerequisites) {
|
||||
std::cerr << prerequisite.first << "_style "
|
||||
<< prerequisite.second << "\n";
|
||||
"are not available in this LAMMPS configuration:\n";
|
||||
for (auto &prerequisite : test_config.prerequisites) {
|
||||
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
|
||||
}
|
||||
GTEST_SKIP();
|
||||
}
|
||||
|
@ -614,40 +593,37 @@ TEST(AngleStyle, omp) {
|
|||
|
||||
// abort if running in parallel and not all atoms are local
|
||||
const int nlocal = lmp->atom->nlocal;
|
||||
ASSERT_EQ(lmp->atom->natoms,nlocal);
|
||||
ASSERT_EQ(lmp->atom->natoms, nlocal);
|
||||
|
||||
// relax error a bit for USER-OMP package
|
||||
double epsilon = 5.0*test_config.epsilon;
|
||||
double **f=lmp->atom->f;
|
||||
tagint *tag=lmp->atom->tag;
|
||||
double epsilon = 5.0 * test_config.epsilon;
|
||||
double **f = lmp->atom->f;
|
||||
tagint *tag = lmp->atom->tag;
|
||||
const std::vector<coord_t> &f_ref = test_config.init_forces;
|
||||
ErrorStats stats;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
for (int i = 0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "init_forces stats, newton on: " << stats << std::endl;
|
||||
if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
|
||||
|
||||
Angle *angle = lmp->force->angle;
|
||||
double *stress = angle->virial;
|
||||
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10*epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_stress stats, newton on: " << stats << std::endl;
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
|
||||
if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_energy stats, newton on: " << stats << std::endl;
|
||||
if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
run_lammps(lmp);
|
||||
|
@ -656,26 +632,24 @@ TEST(AngleStyle, omp) {
|
|||
f = lmp->atom->f;
|
||||
stress = angle->virial;
|
||||
const std::vector<coord_t> &f_run = test_config.run_forces;
|
||||
ASSERT_EQ(nlocal+1,f_run.size());
|
||||
ASSERT_EQ(nlocal + 1, f_run.size());
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
|
||||
for (int i = 0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "run_forces stats, newton on: " << stats << std::endl;
|
||||
if (print_stats) std::cerr << "run_forces stats, newton on: " << stats << std::endl;
|
||||
|
||||
stress = angle->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10*epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_stress stats, newton on: " << stats << std::endl;
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
|
||||
if (print_stats) std::cerr << "run_stress stats, newton on: " << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
int id = lmp->modify->find_compute("sum");
|
||||
|
@ -683,46 +657,42 @@ TEST(AngleStyle, omp) {
|
|||
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
|
||||
// TODO: this is currently broken for USER-OMP with angle style hybrid
|
||||
// needs to be fixed in the main code somewhere. Not sure where, though.
|
||||
if (test_config.angle_style.substr(0,6) != "hybrid")
|
||||
if (test_config.angle_style.substr(0, 6) != "hybrid")
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_energy stats, newton on: " << stats << std::endl;
|
||||
if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
cleanup_lammps(lmp,test_config);
|
||||
lmp = init_lammps(argc,argv,test_config,false);
|
||||
cleanup_lammps(lmp, test_config);
|
||||
lmp = init_lammps(argc, argv, test_config, false);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
// skip over these tests if newton bond is forced to be on
|
||||
if (lmp->force->newton_bond == 0) {
|
||||
|
||||
f=lmp->atom->f;
|
||||
tag=lmp->atom->tag;
|
||||
f = lmp->atom->f;
|
||||
tag = lmp->atom->tag;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
for (int i = 0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "init_forces stats, newton off:" << stats << std::endl;
|
||||
if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
angle = lmp->force->angle;
|
||||
stress = angle->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10*epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
|
||||
if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
|
||||
if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
run_lammps(lmp);
|
||||
|
@ -730,24 +700,22 @@ TEST(AngleStyle, omp) {
|
|||
|
||||
f = lmp->atom->f;
|
||||
stats.reset();
|
||||
for (int i=0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
|
||||
for (int i = 0; i < nlocal; ++i) {
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
|
||||
}
|
||||
if (print_stats)
|
||||
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
|
||||
if (print_stats) std::cerr << "run_forces stats, newton off:" << stats << std::endl;
|
||||
|
||||
stress = angle->virial;
|
||||
stats.reset();
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10*epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10*epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
|
||||
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
|
||||
if (print_stats) std::cerr << "run_stress stats, newton off:" << stats << std::endl;
|
||||
|
||||
stats.reset();
|
||||
id = lmp->modify->find_compute("sum");
|
||||
|
@ -755,33 +723,32 @@ TEST(AngleStyle, omp) {
|
|||
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
|
||||
// TODO: this is currently broken for USER-OMP with angle style hybrid
|
||||
// needs to be fixed in the main code somewhere. Not sure where, though.
|
||||
if (test_config.angle_style.substr(0,6) != "hybrid")
|
||||
if (test_config.angle_style.substr(0, 6) != "hybrid")
|
||||
EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
|
||||
if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl;
|
||||
}
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
cleanup_lammps(lmp,test_config);
|
||||
cleanup_lammps(lmp, test_config);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
};
|
||||
|
||||
TEST(AngleStyle, single) {
|
||||
const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite" };
|
||||
TEST(AngleStyle, single)
|
||||
{
|
||||
const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
|
||||
char **argv = (char **)args;
|
||||
int argc = sizeof(args)/sizeof(char *);
|
||||
int argc = sizeof(args) / sizeof(char *);
|
||||
|
||||
// create a LAMMPS instance with standard settings to detect the number of atom types
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
LAMMPS *lmp = init_lammps(argc,argv,test_config);
|
||||
LAMMPS *lmp = init_lammps(argc, argv, test_config);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
if (!lmp) {
|
||||
std::cerr << "One or more prerequisite styles are not available "
|
||||
"in this LAMMPS configuration:\n";
|
||||
for (auto& prerequisite : test_config.prerequisites) {
|
||||
std::cerr << prerequisite.first << "_style "
|
||||
<< prerequisite.second << "\n";
|
||||
"in this LAMMPS configuration:\n";
|
||||
for (auto &prerequisite : test_config.prerequisites) {
|
||||
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
|
||||
}
|
||||
GTEST_SKIP();
|
||||
}
|
||||
|
@ -792,13 +759,13 @@ TEST(AngleStyle, single) {
|
|||
if (molecular != 1) {
|
||||
std::cerr << "Only simple molecular atom styles are supported\n";
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
cleanup_lammps(lmp,test_config);
|
||||
cleanup_lammps(lmp, test_config);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
GTEST_SKIP();
|
||||
}
|
||||
|
||||
// utility lambda to improve readability
|
||||
auto command = [&](const std::string & line) {
|
||||
auto command = [&](const std::string &line) {
|
||||
lmp->input->one(line.c_str());
|
||||
};
|
||||
|
||||
|
@ -810,7 +777,7 @@ TEST(AngleStyle, single) {
|
|||
|
||||
command("variable input_dir index " + INPUT_FOLDER);
|
||||
|
||||
for (auto& pre_command : test_config.pre_commands) {
|
||||
for (auto &pre_command : test_config.pre_commands) {
|
||||
command(pre_command);
|
||||
}
|
||||
|
||||
|
@ -827,7 +794,7 @@ TEST(AngleStyle, single) {
|
|||
char buf[10];
|
||||
std::string cmd("create_box 1 box");
|
||||
cmd += " angle/types ";
|
||||
snprintf(buf,10,"%d",nangletypes);
|
||||
snprintf(buf, 10, "%d", nangletypes);
|
||||
cmd += buf;
|
||||
cmd += " extra/angle/per/atom 2";
|
||||
cmd += " extra/special/per/atom 2";
|
||||
|
@ -839,7 +806,7 @@ TEST(AngleStyle, single) {
|
|||
command("angle_style " + test_config.angle_style);
|
||||
Angle *angle = lmp->force->angle;
|
||||
|
||||
for (auto& angle_coeff : test_config.angle_coeff) {
|
||||
for (auto &angle_coeff : test_config.angle_coeff) {
|
||||
command("angle_coeff " + angle_coeff);
|
||||
}
|
||||
|
||||
|
@ -850,7 +817,7 @@ TEST(AngleStyle, single) {
|
|||
command("create_atoms 1 single 5.0 0.75 0.4 units box");
|
||||
command("create_bonds single/angle 1 1 2 3");
|
||||
|
||||
for (auto& post_command : test_config.post_commands) {
|
||||
for (auto &post_command : test_config.post_commands) {
|
||||
command(post_command);
|
||||
}
|
||||
|
||||
|
@ -904,14 +871,13 @@ TEST(AngleStyle, single) {
|
|||
EXPECT_FP_LE_WITH_EPS(eangle[1], esingle[1], epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(eangle[2], esingle[2], epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(eangle[3], esingle[3], epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "single_energy stats:" << stats << std::endl;
|
||||
if (print_stats) std::cerr << "single_energy stats:" << stats << std::endl;
|
||||
|
||||
int i = 0;
|
||||
for (auto &dist : test_config.equilibrium)
|
||||
EXPECT_NEAR(dist,angle->equilibrium_angle(++i),0.00001);
|
||||
EXPECT_NEAR(dist, angle->equilibrium_angle(++i), 0.00001);
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
cleanup_lammps(lmp,test_config);
|
||||
cleanup_lammps(lmp, test_config);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
}
|
||||
|
|
File diff suppressed because it is too large
Load Diff
|
@ -12,32 +12,36 @@
|
|||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "error_stats.h"
|
||||
#include <cmath>
|
||||
#include <iostream>
|
||||
#include <string>
|
||||
#include <cmath>
|
||||
|
||||
void ErrorStats::reset() {
|
||||
void ErrorStats::reset()
|
||||
{
|
||||
num = 0;
|
||||
maxidx = -1;
|
||||
sum = sumsq = maxerr =0.0;
|
||||
sum = sumsq = maxerr = 0.0;
|
||||
}
|
||||
|
||||
void ErrorStats::add(const double &val) {
|
||||
void ErrorStats::add(const double &val)
|
||||
{
|
||||
++num;
|
||||
if (val > maxerr) {
|
||||
maxidx = num;
|
||||
maxerr = val;
|
||||
}
|
||||
sum += val;
|
||||
sumsq += val*val;
|
||||
sumsq += val * val;
|
||||
}
|
||||
|
||||
double ErrorStats::avg() const {
|
||||
return (num > 0) ? sum/num : 0.0;
|
||||
double ErrorStats::avg() const
|
||||
{
|
||||
return (num > 0) ? sum / num : 0.0;
|
||||
}
|
||||
|
||||
double ErrorStats::dev() const {
|
||||
return (num > 0) ? sqrt(sumsq/num - sum/num*sum/num) : 0.0;
|
||||
double ErrorStats::dev() const
|
||||
{
|
||||
return (num > 0) ? sqrt(sumsq / num - sum / num * sum / num) : 0.0;
|
||||
}
|
||||
|
||||
std::ostream &operator<<(std::ostream &out, const ErrorStats &stats)
|
||||
|
@ -46,9 +50,7 @@ std::ostream &operator<<(std::ostream &out, const ErrorStats &stats)
|
|||
const std::streamsize width = out.width(10);
|
||||
const std::streamsize prec = out.precision(3);
|
||||
|
||||
out << std::scientific
|
||||
<< "Average: " << stats.avg()
|
||||
<< " StdDev: " << stats.dev()
|
||||
out << std::scientific << "Average: " << stats.avg() << " StdDev: " << stats.dev()
|
||||
<< " MaxErr: " << stats.max();
|
||||
|
||||
out.precision(prec);
|
||||
|
@ -57,4 +59,3 @@ std::ostream &operator<<(std::ostream &out, const ErrorStats &stats)
|
|||
|
||||
return out << " @ item: " << stats.idx();
|
||||
}
|
||||
|
||||
|
|
|
@ -20,9 +20,7 @@ class ErrorStats {
|
|||
public:
|
||||
friend std::ostream &operator<<(std::ostream &out, const ErrorStats &stats);
|
||||
|
||||
ErrorStats() {
|
||||
reset();
|
||||
}
|
||||
ErrorStats() { reset(); }
|
||||
virtual ~ErrorStats() {}
|
||||
|
||||
void reset();
|
||||
|
@ -33,8 +31,8 @@ public:
|
|||
double idx() const { return maxidx; }
|
||||
|
||||
private:
|
||||
double sum,sumsq,maxerr;
|
||||
int num,maxidx;
|
||||
double sum, sumsq, maxerr;
|
||||
int num, maxidx;
|
||||
};
|
||||
|
||||
extern std::ostream &operator<<(std::ostream &out, const ErrorStats &stats);
|
||||
|
|
File diff suppressed because it is too large
Load Diff
|
@ -19,11 +19,11 @@
|
|||
#include <vector>
|
||||
|
||||
struct coord_t {
|
||||
double x,y,z;
|
||||
double x, y, z;
|
||||
};
|
||||
|
||||
struct stress_t {
|
||||
double xx,yy,zz,xy,xz,yz;
|
||||
double xx, yy, zz, xy, xz, yz;
|
||||
};
|
||||
|
||||
class TestConfig {
|
||||
|
@ -32,7 +32,7 @@ public:
|
|||
std::string date_generated;
|
||||
std::string basename;
|
||||
double epsilon;
|
||||
std::vector<std::pair<std::string,std::string>> prerequisites;
|
||||
std::vector<std::pair<std::string, std::string>> prerequisites;
|
||||
std::vector<std::string> pre_commands;
|
||||
std::vector<std::string> post_commands;
|
||||
std::string input_file;
|
||||
|
@ -48,7 +48,7 @@ public:
|
|||
std::vector<std::string> dihedral_coeff;
|
||||
std::vector<std::string> improper_coeff;
|
||||
std::vector<double> equilibrium;
|
||||
std::vector<std::pair<std::string,int>> extract;
|
||||
std::vector<std::pair<std::string, int>> extract;
|
||||
int natoms;
|
||||
double init_energy;
|
||||
double run_energy;
|
||||
|
@ -61,26 +61,13 @@ public:
|
|||
std::vector<coord_t> init_forces;
|
||||
std::vector<coord_t> run_forces;
|
||||
|
||||
TestConfig() : lammps_version(""),
|
||||
date_generated(""),
|
||||
basename(""),
|
||||
epsilon(1.0e-14),
|
||||
input_file(""),
|
||||
pair_style("zero"),
|
||||
bond_style("zero"),
|
||||
angle_style("zero"),
|
||||
dihedral_style("zero"),
|
||||
improper_style("zero"),
|
||||
kspace_style("none"),
|
||||
natoms(0),
|
||||
init_energy(0),
|
||||
run_energy(0),
|
||||
init_vdwl(0),
|
||||
run_vdwl(0),
|
||||
init_coul(0),
|
||||
run_coul(0),
|
||||
init_stress({0,0,0,0,0,0}),
|
||||
run_stress({0,0,0,0,0,0}) {
|
||||
TestConfig() :
|
||||
lammps_version(""), date_generated(""), basename(""), epsilon(1.0e-14), input_file(""),
|
||||
pair_style("zero"), bond_style("zero"), angle_style("zero"), dihedral_style("zero"),
|
||||
improper_style("zero"), kspace_style("none"), natoms(0), init_energy(0), run_energy(0),
|
||||
init_vdwl(0), run_vdwl(0), init_coul(0), run_coul(0), init_stress({0, 0, 0, 0, 0, 0}),
|
||||
run_stress({0, 0, 0, 0, 0, 0})
|
||||
{
|
||||
prerequisites.clear();
|
||||
pre_commands.clear();
|
||||
post_commands.clear();
|
||||
|
@ -93,10 +80,10 @@ public:
|
|||
init_forces.clear();
|
||||
run_forces.clear();
|
||||
}
|
||||
virtual ~TestConfig() {};
|
||||
virtual ~TestConfig(){};
|
||||
|
||||
private:
|
||||
TestConfig(const TestConfig &) {};
|
||||
TestConfig(const TestConfig &){};
|
||||
};
|
||||
|
||||
#endif
|
||||
|
|
|
@ -11,75 +11,78 @@
|
|||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "test_config.h"
|
||||
#include "test_config_reader.h"
|
||||
#include "yaml_reader.h"
|
||||
#include "test_config.h"
|
||||
#include "yaml.h"
|
||||
#include "yaml_reader.h"
|
||||
|
||||
#include <cstring>
|
||||
#include <cstdlib>
|
||||
#include <cstring>
|
||||
|
||||
#include <string>
|
||||
#include <iostream>
|
||||
#include <sstream>
|
||||
#include <string>
|
||||
#include <utility>
|
||||
#include <vector>
|
||||
|
||||
TestConfigReader::TestConfigReader(TestConfig & config)
|
||||
: YamlReader(), config(config) {
|
||||
TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(config)
|
||||
{
|
||||
consumers["lammps_version"] = &TestConfigReader::lammps_version;
|
||||
consumers["date_generated"] = &TestConfigReader::date_generated;
|
||||
consumers["epsilon"] = &TestConfigReader::epsilon;
|
||||
consumers["prerequisites"] = &TestConfigReader::prerequisites;
|
||||
consumers["pre_commands"] = &TestConfigReader::pre_commands;
|
||||
consumers["post_commands"] = &TestConfigReader::post_commands;
|
||||
consumers["input_file"] = &TestConfigReader::input_file;
|
||||
consumers["extract"] = &TestConfigReader::extract;
|
||||
consumers["natoms"] = &TestConfigReader::natoms;
|
||||
consumers["init_stress"] = &TestConfigReader::init_stress;
|
||||
consumers["run_stress"] = &TestConfigReader::run_stress;
|
||||
consumers["init_forces"] = &TestConfigReader::init_forces;
|
||||
consumers["run_forces"] = &TestConfigReader::run_forces;
|
||||
consumers["epsilon"] = &TestConfigReader::epsilon;
|
||||
consumers["prerequisites"] = &TestConfigReader::prerequisites;
|
||||
consumers["pre_commands"] = &TestConfigReader::pre_commands;
|
||||
consumers["post_commands"] = &TestConfigReader::post_commands;
|
||||
consumers["input_file"] = &TestConfigReader::input_file;
|
||||
consumers["extract"] = &TestConfigReader::extract;
|
||||
consumers["natoms"] = &TestConfigReader::natoms;
|
||||
consumers["init_stress"] = &TestConfigReader::init_stress;
|
||||
consumers["run_stress"] = &TestConfigReader::run_stress;
|
||||
consumers["init_forces"] = &TestConfigReader::init_forces;
|
||||
consumers["run_forces"] = &TestConfigReader::run_forces;
|
||||
|
||||
consumers["pair_style"] = &TestConfigReader::pair_style;
|
||||
consumers["pair_coeff"] = &TestConfigReader::pair_coeff;
|
||||
consumers["init_vdwl"] = &TestConfigReader::init_vdwl;
|
||||
consumers["init_coul"] = &TestConfigReader::init_coul;
|
||||
consumers["run_vdwl"] = &TestConfigReader::run_vdwl;
|
||||
consumers["run_coul"] = &TestConfigReader::run_coul;
|
||||
consumers["pair_style"] = &TestConfigReader::pair_style;
|
||||
consumers["pair_coeff"] = &TestConfigReader::pair_coeff;
|
||||
consumers["init_vdwl"] = &TestConfigReader::init_vdwl;
|
||||
consumers["init_coul"] = &TestConfigReader::init_coul;
|
||||
consumers["run_vdwl"] = &TestConfigReader::run_vdwl;
|
||||
consumers["run_coul"] = &TestConfigReader::run_coul;
|
||||
|
||||
consumers["bond_style"] = &TestConfigReader::bond_style;
|
||||
consumers["bond_coeff"] = &TestConfigReader::bond_coeff;
|
||||
consumers["angle_style"] = &TestConfigReader::angle_style;
|
||||
consumers["angle_coeff"] = &TestConfigReader::angle_coeff;
|
||||
consumers["init_energy"] = &TestConfigReader::init_energy;
|
||||
consumers["run_energy"] = &TestConfigReader::run_energy;
|
||||
consumers["equilibrium"] = &TestConfigReader::equilibrium;
|
||||
consumers["bond_style"] = &TestConfigReader::bond_style;
|
||||
consumers["bond_coeff"] = &TestConfigReader::bond_coeff;
|
||||
consumers["angle_style"] = &TestConfigReader::angle_style;
|
||||
consumers["angle_coeff"] = &TestConfigReader::angle_coeff;
|
||||
consumers["init_energy"] = &TestConfigReader::init_energy;
|
||||
consumers["run_energy"] = &TestConfigReader::run_energy;
|
||||
consumers["equilibrium"] = &TestConfigReader::equilibrium;
|
||||
}
|
||||
|
||||
void TestConfigReader::prerequisites(const yaml_event_t & event) {
|
||||
void TestConfigReader::prerequisites(const yaml_event_t &event)
|
||||
{
|
||||
config.prerequisites.clear();
|
||||
std::stringstream data((char *)event.data.scalar.value);
|
||||
std::string key, value;
|
||||
|
||||
while(1) {
|
||||
while (1) {
|
||||
data >> key >> value;
|
||||
if (data.eof()) break;
|
||||
config.prerequisites.push_back(std::make_pair(key,value));
|
||||
config.prerequisites.push_back(std::make_pair(key, value));
|
||||
}
|
||||
}
|
||||
|
||||
void TestConfigReader::pre_commands(const yaml_event_t & event) {
|
||||
void TestConfigReader::pre_commands(const yaml_event_t &event)
|
||||
{
|
||||
config.pre_commands.clear();
|
||||
std::stringstream data((char *)event.data.scalar.value);
|
||||
std::string line;
|
||||
|
||||
while(std::getline(data, line, '\n')) {
|
||||
while (std::getline(data, line, '\n')) {
|
||||
config.pre_commands.push_back(line);
|
||||
}
|
||||
}
|
||||
|
||||
void TestConfigReader::post_commands(const yaml_event_t & event) {
|
||||
void TestConfigReader::post_commands(const yaml_event_t &event)
|
||||
{
|
||||
config.post_commands.clear();
|
||||
std::stringstream data((char *)event.data.scalar.value);
|
||||
std::string line;
|
||||
|
@ -89,63 +92,68 @@ void TestConfigReader::post_commands(const yaml_event_t & event) {
|
|||
}
|
||||
}
|
||||
|
||||
void TestConfigReader::lammps_version(const yaml_event_t & event) {
|
||||
void TestConfigReader::lammps_version(const yaml_event_t &event)
|
||||
{
|
||||
config.lammps_version = (char *)event.data.scalar.value;
|
||||
}
|
||||
|
||||
void TestConfigReader::date_generated(const yaml_event_t & event) {
|
||||
void TestConfigReader::date_generated(const yaml_event_t &event)
|
||||
{
|
||||
config.date_generated = (char *)event.data.scalar.value;
|
||||
}
|
||||
|
||||
void TestConfigReader::epsilon(const yaml_event_t & event) {
|
||||
void TestConfigReader::epsilon(const yaml_event_t &event)
|
||||
{
|
||||
config.epsilon = atof((char *)event.data.scalar.value);
|
||||
}
|
||||
|
||||
void TestConfigReader::input_file(const yaml_event_t & event) {
|
||||
void TestConfigReader::input_file(const yaml_event_t &event)
|
||||
{
|
||||
config.input_file = (char *)event.data.scalar.value;
|
||||
}
|
||||
|
||||
void TestConfigReader::extract(const yaml_event_t & event) {
|
||||
void TestConfigReader::extract(const yaml_event_t &event)
|
||||
{
|
||||
config.extract.clear();
|
||||
std::stringstream data((char *)event.data.scalar.value);
|
||||
std::string name;
|
||||
int value;
|
||||
while(1) {
|
||||
while (1) {
|
||||
data >> name >> value;
|
||||
if (data.eof()) break;
|
||||
config.extract.push_back(make_pair(name, value));
|
||||
}
|
||||
}
|
||||
|
||||
void TestConfigReader::natoms(const yaml_event_t & event) {
|
||||
void TestConfigReader::natoms(const yaml_event_t &event)
|
||||
{
|
||||
config.natoms = atoi((char *)event.data.scalar.value);
|
||||
}
|
||||
|
||||
void TestConfigReader::init_stress(const yaml_event_t & event) {
|
||||
void TestConfigReader::init_stress(const yaml_event_t &event)
|
||||
{
|
||||
stress_t stress;
|
||||
sscanf((char *)event.data.scalar.value,
|
||||
"%lg %lg %lg %lg %lg %lg",
|
||||
&stress.xx, &stress.yy, &stress.zz,
|
||||
&stress.xy, &stress.xz, &stress.yz);
|
||||
sscanf((char *)event.data.scalar.value, "%lg %lg %lg %lg %lg %lg", &stress.xx, &stress.yy,
|
||||
&stress.zz, &stress.xy, &stress.xz, &stress.yz);
|
||||
config.init_stress = stress;
|
||||
}
|
||||
|
||||
void TestConfigReader::run_stress(const yaml_event_t & event) {
|
||||
void TestConfigReader::run_stress(const yaml_event_t &event)
|
||||
{
|
||||
stress_t stress;
|
||||
sscanf((char *)event.data.scalar.value,
|
||||
"%lg %lg %lg %lg %lg %lg",
|
||||
&stress.xx, &stress.yy, &stress.zz,
|
||||
&stress.xy, &stress.xz, &stress.yz);
|
||||
sscanf((char *)event.data.scalar.value, "%lg %lg %lg %lg %lg %lg", &stress.xx, &stress.yy,
|
||||
&stress.zz, &stress.xy, &stress.xz, &stress.yz);
|
||||
config.run_stress = stress;
|
||||
}
|
||||
|
||||
void TestConfigReader::init_forces(const yaml_event_t & event) {
|
||||
void TestConfigReader::init_forces(const yaml_event_t &event)
|
||||
{
|
||||
config.init_forces.clear();
|
||||
config.init_forces.resize(config.natoms+1);
|
||||
std::stringstream data((const char*)event.data.scalar.value);
|
||||
config.init_forces.resize(config.natoms + 1);
|
||||
std::stringstream data((const char *)event.data.scalar.value);
|
||||
std::string line;
|
||||
|
||||
while(std::getline(data, line, '\n')) {
|
||||
while (std::getline(data, line, '\n')) {
|
||||
int tag = 0;
|
||||
coord_t xyz;
|
||||
sscanf(line.c_str(), "%d %lg %lg %lg", &tag, &xyz.x, &xyz.y, &xyz.z);
|
||||
|
@ -153,13 +161,14 @@ void TestConfigReader::init_forces(const yaml_event_t & event) {
|
|||
}
|
||||
}
|
||||
|
||||
void TestConfigReader::run_forces(const yaml_event_t & event) {
|
||||
void TestConfigReader::run_forces(const yaml_event_t &event)
|
||||
{
|
||||
config.run_forces.clear();
|
||||
config.run_forces.resize(config.natoms+1);
|
||||
config.run_forces.resize(config.natoms + 1);
|
||||
std::stringstream data((char *)event.data.scalar.value);
|
||||
std::string line;
|
||||
|
||||
while(std::getline(data, line, '\n')) {
|
||||
while (std::getline(data, line, '\n')) {
|
||||
int tag;
|
||||
coord_t xyz;
|
||||
sscanf(line.c_str(), "%d %lg %lg %lg", &tag, &xyz.x, &xyz.y, &xyz.z);
|
||||
|
@ -167,11 +176,13 @@ void TestConfigReader::run_forces(const yaml_event_t & event) {
|
|||
}
|
||||
}
|
||||
|
||||
void TestConfigReader::pair_style(const yaml_event_t & event) {
|
||||
void TestConfigReader::pair_style(const yaml_event_t &event)
|
||||
{
|
||||
config.pair_style = (char *)event.data.scalar.value;
|
||||
}
|
||||
|
||||
void TestConfigReader::pair_coeff(const yaml_event_t & event) {
|
||||
void TestConfigReader::pair_coeff(const yaml_event_t &event)
|
||||
{
|
||||
config.pair_coeff.clear();
|
||||
std::stringstream data((char *)event.data.scalar.value);
|
||||
std::string line;
|
||||
|
@ -181,11 +192,13 @@ void TestConfigReader::pair_coeff(const yaml_event_t & event) {
|
|||
}
|
||||
}
|
||||
|
||||
void TestConfigReader::bond_style(const yaml_event_t & event) {
|
||||
void TestConfigReader::bond_style(const yaml_event_t &event)
|
||||
{
|
||||
config.bond_style = (char *)event.data.scalar.value;
|
||||
}
|
||||
|
||||
void TestConfigReader::bond_coeff(const yaml_event_t & event) {
|
||||
void TestConfigReader::bond_coeff(const yaml_event_t &event)
|
||||
{
|
||||
config.bond_coeff.clear();
|
||||
std::stringstream data((char *)event.data.scalar.value);
|
||||
std::string line;
|
||||
|
@ -195,11 +208,13 @@ void TestConfigReader::bond_coeff(const yaml_event_t & event) {
|
|||
}
|
||||
}
|
||||
|
||||
void TestConfigReader::angle_style(const yaml_event_t & event) {
|
||||
void TestConfigReader::angle_style(const yaml_event_t &event)
|
||||
{
|
||||
config.angle_style = (char *)event.data.scalar.value;
|
||||
}
|
||||
|
||||
void TestConfigReader::angle_coeff(const yaml_event_t & event) {
|
||||
void TestConfigReader::angle_coeff(const yaml_event_t &event)
|
||||
{
|
||||
config.angle_coeff.clear();
|
||||
std::stringstream data((char *)event.data.scalar.value);
|
||||
std::string line;
|
||||
|
@ -209,40 +224,46 @@ void TestConfigReader::angle_coeff(const yaml_event_t & event) {
|
|||
}
|
||||
}
|
||||
|
||||
void TestConfigReader::equilibrium(const yaml_event_t & event) {
|
||||
void TestConfigReader::equilibrium(const yaml_event_t &event)
|
||||
{
|
||||
std::stringstream data((char *)event.data.scalar.value);
|
||||
config.equilibrium.clear();
|
||||
double value;
|
||||
std::size_t num;
|
||||
data >> num;
|
||||
for (std::size_t i=0; i < num; ++i) {
|
||||
for (std::size_t i = 0; i < num; ++i) {
|
||||
data >> value;
|
||||
if (data.eof()) break;
|
||||
config.equilibrium.push_back(value);
|
||||
}
|
||||
}
|
||||
|
||||
void TestConfigReader::init_vdwl(const yaml_event_t & event) {
|
||||
void TestConfigReader::init_vdwl(const yaml_event_t &event)
|
||||
{
|
||||
config.init_vdwl = atof((char *)event.data.scalar.value);
|
||||
}
|
||||
|
||||
void TestConfigReader::init_coul(const yaml_event_t & event) {
|
||||
void TestConfigReader::init_coul(const yaml_event_t &event)
|
||||
{
|
||||
config.init_coul = atof((char *)event.data.scalar.value);
|
||||
}
|
||||
|
||||
void TestConfigReader::run_vdwl(const yaml_event_t & event) {
|
||||
void TestConfigReader::run_vdwl(const yaml_event_t &event)
|
||||
{
|
||||
config.run_vdwl = atof((char *)event.data.scalar.value);
|
||||
}
|
||||
|
||||
void TestConfigReader::run_coul(const yaml_event_t & event) {
|
||||
void TestConfigReader::run_coul(const yaml_event_t &event)
|
||||
{
|
||||
config.run_coul = atof((char *)event.data.scalar.value);
|
||||
}
|
||||
|
||||
void TestConfigReader::init_energy(const yaml_event_t & event) {
|
||||
void TestConfigReader::init_energy(const yaml_event_t &event)
|
||||
{
|
||||
config.init_energy = atof((char *)event.data.scalar.value);
|
||||
}
|
||||
|
||||
void TestConfigReader::run_energy(const yaml_event_t & event) {
|
||||
void TestConfigReader::run_energy(const yaml_event_t &event)
|
||||
{
|
||||
config.run_energy = atof((char *)event.data.scalar.value);
|
||||
}
|
||||
|
||||
|
|
|
@ -17,37 +17,37 @@
|
|||
#include "yaml_reader.h"
|
||||
|
||||
class TestConfigReader : public YamlReader<TestConfigReader> {
|
||||
TestConfig & config;
|
||||
TestConfig &config;
|
||||
|
||||
public:
|
||||
TestConfigReader(TestConfig & config);
|
||||
TestConfigReader(TestConfig &config);
|
||||
|
||||
void prerequisites(const yaml_event_t & event);
|
||||
void pre_commands(const yaml_event_t & event);
|
||||
void post_commands(const yaml_event_t & event);
|
||||
void lammps_version(const yaml_event_t & event);
|
||||
void date_generated(const yaml_event_t & event);
|
||||
void epsilon(const yaml_event_t & event);
|
||||
void input_file(const yaml_event_t & event);
|
||||
void extract(const yaml_event_t & event);
|
||||
void natoms(const yaml_event_t & event);
|
||||
void init_stress(const yaml_event_t & event);
|
||||
void run_stress(const yaml_event_t & event);
|
||||
void init_forces(const yaml_event_t & event);
|
||||
void run_forces(const yaml_event_t & event);
|
||||
void pair_style(const yaml_event_t & event);
|
||||
void pair_coeff(const yaml_event_t & event);
|
||||
void bond_style(const yaml_event_t & event);
|
||||
void bond_coeff(const yaml_event_t & event);
|
||||
void angle_style(const yaml_event_t & event);
|
||||
void angle_coeff(const yaml_event_t & event);
|
||||
void equilibrium(const yaml_event_t & event);
|
||||
void init_vdwl(const yaml_event_t & event);
|
||||
void init_coul(const yaml_event_t & event);
|
||||
void run_vdwl(const yaml_event_t & event);
|
||||
void run_coul(const yaml_event_t & event);
|
||||
void init_energy(const yaml_event_t & event);
|
||||
void run_energy(const yaml_event_t & event);
|
||||
void prerequisites(const yaml_event_t &event);
|
||||
void pre_commands(const yaml_event_t &event);
|
||||
void post_commands(const yaml_event_t &event);
|
||||
void lammps_version(const yaml_event_t &event);
|
||||
void date_generated(const yaml_event_t &event);
|
||||
void epsilon(const yaml_event_t &event);
|
||||
void input_file(const yaml_event_t &event);
|
||||
void extract(const yaml_event_t &event);
|
||||
void natoms(const yaml_event_t &event);
|
||||
void init_stress(const yaml_event_t &event);
|
||||
void run_stress(const yaml_event_t &event);
|
||||
void init_forces(const yaml_event_t &event);
|
||||
void run_forces(const yaml_event_t &event);
|
||||
void pair_style(const yaml_event_t &event);
|
||||
void pair_coeff(const yaml_event_t &event);
|
||||
void bond_style(const yaml_event_t &event);
|
||||
void bond_coeff(const yaml_event_t &event);
|
||||
void angle_style(const yaml_event_t &event);
|
||||
void angle_coeff(const yaml_event_t &event);
|
||||
void equilibrium(const yaml_event_t &event);
|
||||
void init_vdwl(const yaml_event_t &event);
|
||||
void init_coul(const yaml_event_t &event);
|
||||
void run_vdwl(const yaml_event_t &event);
|
||||
void run_coul(const yaml_event_t &event);
|
||||
void init_energy(const yaml_event_t &event);
|
||||
void run_energy(const yaml_event_t &event);
|
||||
};
|
||||
|
||||
#endif
|
||||
|
|
|
@ -16,16 +16,15 @@
|
|||
#include "test_config_reader.h"
|
||||
#include "gtest/gtest.h"
|
||||
|
||||
#include <mpi.h>
|
||||
#include <cstring>
|
||||
#include <iostream>
|
||||
#include <mpi.h>
|
||||
|
||||
// common read_yaml_file function
|
||||
bool read_yaml_file(const char *infile, TestConfig &config)
|
||||
{
|
||||
auto reader = TestConfigReader(config);
|
||||
if (reader.parse_file(infile))
|
||||
return false;
|
||||
if (reader.parse_file(infile)) return false;
|
||||
|
||||
config.basename = reader.get_basename();
|
||||
return true;
|
||||
|
@ -76,32 +75,32 @@ int main(int argc, char **argv)
|
|||
return 2;
|
||||
}
|
||||
|
||||
int iarg=2;
|
||||
int iarg = 2;
|
||||
while (iarg < argc) {
|
||||
|
||||
if (strcmp(argv[iarg],"-g") == 0) {
|
||||
if (iarg+1 < argc) {
|
||||
generate_yaml_file(argv[iarg+1], test_config);
|
||||
if (strcmp(argv[iarg], "-g") == 0) {
|
||||
if (iarg + 1 < argc) {
|
||||
generate_yaml_file(argv[iarg + 1], test_config);
|
||||
return 0;
|
||||
} else {
|
||||
usage(std::cerr,argv[0]);
|
||||
usage(std::cerr, argv[0]);
|
||||
return 1;
|
||||
}
|
||||
} else if (strcmp(argv[iarg],"-u") == 0) {
|
||||
} else if (strcmp(argv[iarg], "-u") == 0) {
|
||||
generate_yaml_file(argv[1], test_config);
|
||||
return 0;
|
||||
} else if (strcmp(argv[iarg],"-d") == 0) {
|
||||
if (iarg+1 < argc) {
|
||||
INPUT_FOLDER = argv[iarg+1];
|
||||
} else if (strcmp(argv[iarg], "-d") == 0) {
|
||||
if (iarg + 1 < argc) {
|
||||
INPUT_FOLDER = argv[iarg + 1];
|
||||
iarg += 2;
|
||||
} else {
|
||||
usage(std::cerr,argv[0]);
|
||||
usage(std::cerr, argv[0]);
|
||||
return 1;
|
||||
}
|
||||
} else if (strcmp(argv[iarg],"-s") == 0) {
|
||||
} else if (strcmp(argv[iarg], "-s") == 0) {
|
||||
print_stats = true;
|
||||
++iarg;
|
||||
} else if (strcmp(argv[iarg],"-v") == 0) {
|
||||
} else if (strcmp(argv[iarg], "-v") == 0) {
|
||||
verbose = true;
|
||||
++iarg;
|
||||
} else {
|
||||
|
|
|
@ -22,13 +22,13 @@ extern bool print_stats;
|
|||
extern bool verbose;
|
||||
extern std::string INPUT_FOLDER;
|
||||
|
||||
#define EXPECT_FP_LE_WITH_EPS(val1,val2,eps) \
|
||||
do { \
|
||||
const double diff = fabs(val1-val2); \
|
||||
const double div = std::min(fabs(val1),fabs(val2)); \
|
||||
const double err = (div == 0.0) ? diff : diff/div; \
|
||||
stats.add(err); \
|
||||
EXPECT_PRED_FORMAT2(::testing::DoubleLE, err, eps); \
|
||||
#define EXPECT_FP_LE_WITH_EPS(val1, val2, eps) \
|
||||
do { \
|
||||
const double diff = fabs(val1 - val2); \
|
||||
const double div = std::min(fabs(val1), fabs(val2)); \
|
||||
const double err = (div == 0.0) ? diff : diff / div; \
|
||||
stats.add(err); \
|
||||
EXPECT_PRED_FORMAT2(::testing::DoubleLE, err, eps); \
|
||||
} while (0);
|
||||
|
||||
#endif
|
||||
|
|
|
@ -17,11 +17,11 @@
|
|||
#include "yaml.h"
|
||||
|
||||
#include <cstdio>
|
||||
#include <iostream>
|
||||
#include <map>
|
||||
#include <string>
|
||||
#include <iostream>
|
||||
|
||||
template<typename ConsumerClass> class YamlReader {
|
||||
template <typename ConsumerClass> class YamlReader {
|
||||
private:
|
||||
enum StateValue {
|
||||
START,
|
||||
|
@ -37,7 +37,7 @@ private:
|
|||
std::string basename;
|
||||
|
||||
protected:
|
||||
typedef void (ConsumerClass::*EventConsumer)(const yaml_event_t & event);
|
||||
typedef void (ConsumerClass::*EventConsumer)(const yaml_event_t &event);
|
||||
std::map<std::string, EventConsumer> consumers;
|
||||
|
||||
public:
|
||||
|
@ -46,20 +46,21 @@ public:
|
|||
|
||||
std::string get_basename() const { return basename; }
|
||||
|
||||
int parse_file(const std::string & infile) {
|
||||
int parse_file(const std::string &infile)
|
||||
{
|
||||
basename = infile;
|
||||
std::size_t found = basename.rfind(".yaml");
|
||||
if (found > 0) basename = basename.substr(0,found);
|
||||
if (found > 0) basename = basename.substr(0, found);
|
||||
found = basename.find_last_of("/\\");
|
||||
if (found != std::string::npos) basename = basename.substr(found+1);
|
||||
if (found != std::string::npos) basename = basename.substr(found + 1);
|
||||
|
||||
FILE *fp = fopen(infile.c_str(),"r");
|
||||
FILE *fp = fopen(infile.c_str(), "r");
|
||||
yaml_parser_t parser;
|
||||
yaml_event_t event;
|
||||
|
||||
if (!fp) {
|
||||
std::cerr << "Cannot open yaml file '" << infile
|
||||
<< "': " << strerror(errno) << std::endl;
|
||||
std::cerr << "Cannot open yaml file '" << infile << "': " << strerror(errno)
|
||||
<< std::endl;
|
||||
return 1;
|
||||
}
|
||||
yaml_parser_initialize(&parser);
|
||||
|
@ -75,9 +76,9 @@ public:
|
|||
}
|
||||
|
||||
if (accepted) {
|
||||
if(!consume_key_value(key, event)) {
|
||||
std::cerr << "Ignoring unknown key/value pair: " << key
|
||||
<< " = " << event.data.scalar.value << std::endl;
|
||||
if (!consume_key_value(key, event)) {
|
||||
std::cerr << "Ignoring unknown key/value pair: " << key << " = "
|
||||
<< event.data.scalar.value << std::endl;
|
||||
}
|
||||
}
|
||||
yaml_event_delete(&event);
|
||||
|
@ -89,13 +90,14 @@ public:
|
|||
}
|
||||
|
||||
protected:
|
||||
bool consume_key_value(const std::string & key, const yaml_event_t & event) {
|
||||
bool consume_key_value(const std::string &key, const yaml_event_t &event)
|
||||
{
|
||||
auto it = consumers.find(key);
|
||||
ConsumerClass *consumer = dynamic_cast<ConsumerClass*>(this);
|
||||
ConsumerClass *consumer = dynamic_cast<ConsumerClass *>(this);
|
||||
|
||||
if(consumer) {
|
||||
if(it != consumers.end()) {
|
||||
//std::cerr << "Loading: " << key << std::endl;
|
||||
if (consumer) {
|
||||
if (it != consumers.end()) {
|
||||
// std::cerr << "Loading: " << key << std::endl;
|
||||
(consumer->*(it->second))(event);
|
||||
return true;
|
||||
}
|
||||
|
@ -106,69 +108,68 @@ protected:
|
|||
return false;
|
||||
}
|
||||
|
||||
bool consume_event(yaml_event_t & event) {
|
||||
bool consume_event(yaml_event_t &event)
|
||||
{
|
||||
accepted = false;
|
||||
switch (state) {
|
||||
case START:
|
||||
switch (event.type) {
|
||||
case YAML_MAPPING_START_EVENT:
|
||||
state = ACCEPT_KEY;
|
||||
break;
|
||||
case YAML_SCALAR_EVENT:
|
||||
case YAML_SEQUENCE_START_EVENT:
|
||||
state = ERROR;
|
||||
break;
|
||||
case YAML_STREAM_END_EVENT:
|
||||
state = STOP;
|
||||
break;
|
||||
case YAML_STREAM_START_EVENT:
|
||||
case YAML_DOCUMENT_START_EVENT:
|
||||
case YAML_DOCUMENT_END_EVENT:
|
||||
// ignore
|
||||
break;
|
||||
default:
|
||||
std::cerr << "UNHANDLED YAML EVENT: " << event.type << std::endl;
|
||||
state = ERROR;
|
||||
break;
|
||||
}
|
||||
break;
|
||||
case START:
|
||||
switch (event.type) {
|
||||
case YAML_MAPPING_START_EVENT:
|
||||
state = ACCEPT_KEY;
|
||||
break;
|
||||
case YAML_SCALAR_EVENT:
|
||||
case YAML_SEQUENCE_START_EVENT:
|
||||
state = ERROR;
|
||||
break;
|
||||
case YAML_STREAM_END_EVENT:
|
||||
state = STOP;
|
||||
break;
|
||||
case YAML_STREAM_START_EVENT:
|
||||
case YAML_DOCUMENT_START_EVENT:
|
||||
case YAML_DOCUMENT_END_EVENT:
|
||||
// ignore
|
||||
break;
|
||||
default:
|
||||
std::cerr << "UNHANDLED YAML EVENT: " << event.type << std::endl;
|
||||
state = ERROR;
|
||||
break;
|
||||
}
|
||||
break;
|
||||
|
||||
case ACCEPT_KEY:
|
||||
switch (event.type) {
|
||||
case YAML_SCALAR_EVENT:
|
||||
key = (char *) event.data.scalar.value;
|
||||
state = ACCEPT_VALUE;
|
||||
break;
|
||||
case YAML_MAPPING_END_EVENT:
|
||||
state = STOP;
|
||||
break;
|
||||
default:
|
||||
std::cerr << "UNHANDLED YAML EVENT (key): " << event.type
|
||||
<< "\nVALUE: " << event.data.scalar.value
|
||||
<< std::endl;
|
||||
state = ERROR;
|
||||
break;
|
||||
}
|
||||
break;
|
||||
case ACCEPT_KEY:
|
||||
switch (event.type) {
|
||||
case YAML_SCALAR_EVENT:
|
||||
key = (char *)event.data.scalar.value;
|
||||
state = ACCEPT_VALUE;
|
||||
break;
|
||||
case YAML_MAPPING_END_EVENT:
|
||||
state = STOP;
|
||||
break;
|
||||
default:
|
||||
std::cerr << "UNHANDLED YAML EVENT (key): " << event.type
|
||||
<< "\nVALUE: " << event.data.scalar.value << std::endl;
|
||||
state = ERROR;
|
||||
break;
|
||||
}
|
||||
break;
|
||||
|
||||
case ACCEPT_VALUE:
|
||||
switch (event.type) {
|
||||
case YAML_SCALAR_EVENT:
|
||||
accepted = true;
|
||||
state = ACCEPT_KEY;
|
||||
break;
|
||||
default:
|
||||
std::cerr << "UNHANDLED YAML EVENT (value): " << event.type
|
||||
<< "\nVALUE: " << event.data.scalar.value
|
||||
<< std::endl;
|
||||
state = ERROR;
|
||||
break;
|
||||
}
|
||||
break;
|
||||
case ACCEPT_VALUE:
|
||||
switch (event.type) {
|
||||
case YAML_SCALAR_EVENT:
|
||||
accepted = true;
|
||||
state = ACCEPT_KEY;
|
||||
break;
|
||||
default:
|
||||
std::cerr << "UNHANDLED YAML EVENT (value): " << event.type
|
||||
<< "\nVALUE: " << event.data.scalar.value << std::endl;
|
||||
state = ERROR;
|
||||
break;
|
||||
}
|
||||
break;
|
||||
|
||||
case ERROR:
|
||||
case STOP:
|
||||
break;
|
||||
case ERROR:
|
||||
case STOP:
|
||||
break;
|
||||
}
|
||||
return (state != ERROR);
|
||||
}
|
||||
|
|
|
@ -14,10 +14,11 @@
|
|||
#include "yaml_writer.h"
|
||||
#include "yaml.h"
|
||||
|
||||
#include <string>
|
||||
#include <cstdio>
|
||||
#include <string>
|
||||
|
||||
YamlWriter::YamlWriter(const char * outfile) {
|
||||
YamlWriter::YamlWriter(const char *outfile)
|
||||
{
|
||||
yaml_emitter_initialize(&emitter);
|
||||
fp = fopen(outfile, "w");
|
||||
if (!fp) {
|
||||
|
@ -31,13 +32,13 @@ YamlWriter::YamlWriter(const char * outfile) {
|
|||
yaml_emitter_emit(&emitter, &event);
|
||||
yaml_document_start_event_initialize(&event, NULL, NULL, NULL, 0);
|
||||
yaml_emitter_emit(&emitter, &event);
|
||||
yaml_mapping_start_event_initialize(&event, NULL,
|
||||
(yaml_char_t *)YAML_MAP_TAG,
|
||||
1, YAML_ANY_MAPPING_STYLE);
|
||||
yaml_mapping_start_event_initialize(&event, NULL, (yaml_char_t *)YAML_MAP_TAG, 1,
|
||||
YAML_ANY_MAPPING_STYLE);
|
||||
yaml_emitter_emit(&emitter, &event);
|
||||
}
|
||||
|
||||
YamlWriter::~YamlWriter() {
|
||||
YamlWriter::~YamlWriter()
|
||||
{
|
||||
yaml_mapping_end_event_initialize(&event);
|
||||
yaml_emitter_emit(&emitter, &event);
|
||||
yaml_document_end_event_initialize(&event, 0);
|
||||
|
@ -48,84 +49,65 @@ YamlWriter::~YamlWriter() {
|
|||
fclose(fp);
|
||||
}
|
||||
|
||||
void YamlWriter::emit(const std::string &key, const double value) {
|
||||
yaml_scalar_event_initialize(&event, NULL,
|
||||
(yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *) key.c_str(),
|
||||
key.size(), 1, 0,
|
||||
void YamlWriter::emit(const std::string &key, const double value)
|
||||
{
|
||||
yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *)key.c_str(), key.size(), 1, 0,
|
||||
YAML_PLAIN_SCALAR_STYLE);
|
||||
yaml_emitter_emit(&emitter, &event);
|
||||
char buf[256];
|
||||
snprintf(buf,256,"%.15g",value);
|
||||
yaml_scalar_event_initialize(&event, NULL,
|
||||
(yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *)buf,
|
||||
strlen(buf), 1, 0,
|
||||
YAML_PLAIN_SCALAR_STYLE);
|
||||
snprintf(buf, 256, "%.15g", value);
|
||||
yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG, (yaml_char_t *)buf,
|
||||
strlen(buf), 1, 0, YAML_PLAIN_SCALAR_STYLE);
|
||||
yaml_emitter_emit(&emitter, &event);
|
||||
}
|
||||
|
||||
void YamlWriter::emit(const std::string &key, const long value) {
|
||||
yaml_scalar_event_initialize(&event, NULL,
|
||||
(yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *) key.c_str(),
|
||||
key.size(), 1, 0,
|
||||
void YamlWriter::emit(const std::string &key, const long value)
|
||||
{
|
||||
yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *)key.c_str(), key.size(), 1, 0,
|
||||
YAML_PLAIN_SCALAR_STYLE);
|
||||
yaml_emitter_emit(&emitter, &event);
|
||||
char buf[256];
|
||||
snprintf(buf,256,"%ld",value);
|
||||
yaml_scalar_event_initialize(&event, NULL,
|
||||
(yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *)buf,
|
||||
strlen(buf), 1, 0,
|
||||
YAML_PLAIN_SCALAR_STYLE);
|
||||
snprintf(buf, 256, "%ld", value);
|
||||
yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG, (yaml_char_t *)buf,
|
||||
strlen(buf), 1, 0, YAML_PLAIN_SCALAR_STYLE);
|
||||
yaml_emitter_emit(&emitter, &event);
|
||||
}
|
||||
|
||||
void YamlWriter::emit(const std::string &key, const int value) {
|
||||
yaml_scalar_event_initialize(&event, NULL,
|
||||
(yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *) key.c_str(),
|
||||
key.size(), 1, 0,
|
||||
void YamlWriter::emit(const std::string &key, const int value)
|
||||
{
|
||||
yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *)key.c_str(), key.size(), 1, 0,
|
||||
YAML_PLAIN_SCALAR_STYLE);
|
||||
yaml_emitter_emit(&emitter, &event);
|
||||
char buf[256];
|
||||
snprintf(buf,256,"%d",value);
|
||||
yaml_scalar_event_initialize(&event, NULL,
|
||||
(yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *)buf,
|
||||
strlen(buf), 1, 0,
|
||||
YAML_PLAIN_SCALAR_STYLE);
|
||||
snprintf(buf, 256, "%d", value);
|
||||
yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG, (yaml_char_t *)buf,
|
||||
strlen(buf), 1, 0, YAML_PLAIN_SCALAR_STYLE);
|
||||
yaml_emitter_emit(&emitter, &event);
|
||||
}
|
||||
|
||||
void YamlWriter::emit(const std::string &key, const std::string &value)
|
||||
{
|
||||
yaml_scalar_event_initialize(&event, NULL,
|
||||
(yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *) key.c_str(),
|
||||
key.size(), 1, 0,
|
||||
yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *)key.c_str(), key.size(), 1, 0,
|
||||
YAML_PLAIN_SCALAR_STYLE);
|
||||
yaml_emitter_emit(&emitter, &event);
|
||||
yaml_scalar_event_initialize(&event, NULL,
|
||||
(yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *)value.c_str(),
|
||||
value.size(), 1, 0,
|
||||
yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *)value.c_str(), value.size(), 1, 0,
|
||||
YAML_PLAIN_SCALAR_STYLE);
|
||||
yaml_emitter_emit(&emitter, &event);
|
||||
}
|
||||
|
||||
void YamlWriter::emit_block(const std::string &key, const std::string &value) {
|
||||
yaml_scalar_event_initialize(&event, NULL,
|
||||
(yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *) key.c_str(),
|
||||
key.size(), 1, 0,
|
||||
void YamlWriter::emit_block(const std::string &key, const std::string &value)
|
||||
{
|
||||
yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *)key.c_str(), key.size(), 1, 0,
|
||||
YAML_PLAIN_SCALAR_STYLE);
|
||||
yaml_emitter_emit(&emitter, &event);
|
||||
yaml_scalar_event_initialize(&event, NULL,
|
||||
(yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *)value.c_str(),
|
||||
value.size(), 1, 0,
|
||||
yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
|
||||
(yaml_char_t *)value.c_str(), value.size(), 1, 0,
|
||||
YAML_LITERAL_SCALAR_STYLE);
|
||||
yaml_emitter_emit(&emitter, &event);
|
||||
}
|
||||
|
|
|
@ -20,7 +20,7 @@
|
|||
|
||||
class YamlWriter {
|
||||
public:
|
||||
YamlWriter(const char * outfile);
|
||||
YamlWriter(const char *outfile);
|
||||
virtual ~YamlWriter();
|
||||
|
||||
// emitters
|
||||
|
@ -33,11 +33,11 @@ public:
|
|||
private:
|
||||
FILE *fp;
|
||||
yaml_emitter_t emitter;
|
||||
yaml_event_t event;
|
||||
yaml_event_t event;
|
||||
|
||||
private:
|
||||
YamlWriter() {};
|
||||
YamlWriter(const YamlWriter &) {};
|
||||
YamlWriter(){};
|
||||
YamlWriter(const YamlWriter &){};
|
||||
};
|
||||
|
||||
#endif
|
||||
|
|
|
@ -11,11 +11,11 @@
|
|||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "gmock/gmock.h"
|
||||
#include "gtest/gtest.h"
|
||||
#include "MANYBODY/pair_eim.h"
|
||||
#include "lammps.h"
|
||||
#include "utils.h"
|
||||
#include "MANYBODY/pair_eim.h"
|
||||
#include "gmock/gmock.h"
|
||||
#include "gtest/gtest.h"
|
||||
|
||||
#include <mpi.h>
|
||||
|
||||
|
@ -23,19 +23,21 @@ using namespace LAMMPS_NS;
|
|||
|
||||
class EIMPotentialFileReaderTest : public ::testing::Test {
|
||||
protected:
|
||||
LAMMPS * lmp;
|
||||
LAMMPS *lmp;
|
||||
PairEIM::Setfl setfl;
|
||||
static const int nelements = 9;
|
||||
|
||||
void SetUp() override {
|
||||
const char *args[] = {"PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite" };
|
||||
void SetUp() override
|
||||
{
|
||||
const char *args[] = {
|
||||
"PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite"};
|
||||
char **argv = (char **)args;
|
||||
int argc = sizeof(args)/sizeof(char *);
|
||||
int argc = sizeof(args) / sizeof(char *);
|
||||
::testing::internal::CaptureStdout();
|
||||
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
||||
int npair = nelements*(nelements+1)/2;
|
||||
int npair = nelements * (nelements + 1) / 2;
|
||||
setfl.ielement = new int[nelements];
|
||||
setfl.mass = new double[nelements];
|
||||
setfl.negativity = new double[nelements];
|
||||
|
@ -59,28 +61,29 @@ protected:
|
|||
setfl.tp = new int[npair];
|
||||
}
|
||||
|
||||
void TearDown() override {
|
||||
delete [] setfl.ielement;
|
||||
delete [] setfl.mass;
|
||||
delete [] setfl.negativity;
|
||||
delete [] setfl.ra;
|
||||
delete [] setfl.ri;
|
||||
delete [] setfl.Ec;
|
||||
delete [] setfl.q0;
|
||||
delete [] setfl.rcutphiA;
|
||||
delete [] setfl.rcutphiR;
|
||||
delete [] setfl.Eb;
|
||||
delete [] setfl.r0;
|
||||
delete [] setfl.alpha;
|
||||
delete [] setfl.beta;
|
||||
delete [] setfl.rcutq;
|
||||
delete [] setfl.Asigma;
|
||||
delete [] setfl.rq;
|
||||
delete [] setfl.rcutsigma;
|
||||
delete [] setfl.Ac;
|
||||
delete [] setfl.zeta;
|
||||
delete [] setfl.rs;
|
||||
delete [] setfl.tp;
|
||||
void TearDown() override
|
||||
{
|
||||
delete[] setfl.ielement;
|
||||
delete[] setfl.mass;
|
||||
delete[] setfl.negativity;
|
||||
delete[] setfl.ra;
|
||||
delete[] setfl.ri;
|
||||
delete[] setfl.Ec;
|
||||
delete[] setfl.q0;
|
||||
delete[] setfl.rcutphiA;
|
||||
delete[] setfl.rcutphiR;
|
||||
delete[] setfl.Eb;
|
||||
delete[] setfl.r0;
|
||||
delete[] setfl.alpha;
|
||||
delete[] setfl.beta;
|
||||
delete[] setfl.rcutq;
|
||||
delete[] setfl.Asigma;
|
||||
delete[] setfl.rq;
|
||||
delete[] setfl.rcutsigma;
|
||||
delete[] setfl.Ac;
|
||||
delete[] setfl.zeta;
|
||||
delete[] setfl.rs;
|
||||
delete[] setfl.tp;
|
||||
|
||||
::testing::internal::CaptureStdout();
|
||||
delete lmp;
|
||||
|
@ -88,7 +91,8 @@ protected:
|
|||
}
|
||||
};
|
||||
|
||||
TEST_F(EIMPotentialFileReaderTest, global_line) {
|
||||
TEST_F(EIMPotentialFileReaderTest, global_line)
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
EIMPotentialFileReader reader(lmp, "ffield.eim");
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
@ -99,7 +103,8 @@ TEST_F(EIMPotentialFileReaderTest, global_line) {
|
|||
ASSERT_DOUBLE_EQ(setfl.rsmall, 1.645);
|
||||
}
|
||||
|
||||
TEST_F(EIMPotentialFileReaderTest, element_line_sequential) {
|
||||
TEST_F(EIMPotentialFileReaderTest, element_line_sequential)
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
EIMPotentialFileReader reader(lmp, "ffield.eim");
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
@ -123,7 +128,8 @@ TEST_F(EIMPotentialFileReaderTest, element_line_sequential) {
|
|||
ASSERT_DOUBLE_EQ(setfl.q0[1], 0.0000e+00);
|
||||
}
|
||||
|
||||
TEST_F(EIMPotentialFileReaderTest, element_line_random) {
|
||||
TEST_F(EIMPotentialFileReaderTest, element_line_random)
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
EIMPotentialFileReader reader(lmp, "ffield.eim");
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
@ -138,7 +144,8 @@ TEST_F(EIMPotentialFileReaderTest, element_line_random) {
|
|||
ASSERT_DOUBLE_EQ(setfl.q0[0], 0.0000e+00);
|
||||
}
|
||||
|
||||
TEST_F(EIMPotentialFileReaderTest, pair_line) {
|
||||
TEST_F(EIMPotentialFileReaderTest, pair_line)
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
EIMPotentialFileReader reader(lmp, "ffield.eim");
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
@ -147,7 +154,7 @@ TEST_F(EIMPotentialFileReaderTest, pair_line) {
|
|||
ASSERT_DOUBLE_EQ(setfl.rcutphiA[0], 6.0490e+00);
|
||||
ASSERT_DOUBLE_EQ(setfl.rcutphiR[0], 6.0490e+00);
|
||||
ASSERT_DOUBLE_EQ(setfl.Eb[0], -2.5330e-01);
|
||||
ASSERT_DOUBLE_EQ(setfl.r0[0], 3.6176e+00);
|
||||
ASSERT_DOUBLE_EQ(setfl.r0[0], 3.6176e+00);
|
||||
ASSERT_DOUBLE_EQ(setfl.alpha[0], 7.5536e+00);
|
||||
ASSERT_DOUBLE_EQ(setfl.beta[0], 3.5017e+00);
|
||||
ASSERT_DOUBLE_EQ(setfl.rcutq[0], 0.0000e+00);
|
||||
|
@ -160,7 +167,8 @@ TEST_F(EIMPotentialFileReaderTest, pair_line) {
|
|||
ASSERT_EQ(setfl.tp[0], 1);
|
||||
}
|
||||
|
||||
TEST_F(EIMPotentialFileReaderTest, pair_identical) {
|
||||
TEST_F(EIMPotentialFileReaderTest, pair_identical)
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
EIMPotentialFileReader reader(lmp, "ffield.eim");
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
|
|
@ -11,23 +11,23 @@
|
|||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "gmock/gmock.h"
|
||||
#include "gtest/gtest.h"
|
||||
#include "potential_file_reader.h"
|
||||
#include "lammps.h"
|
||||
#include "utils.h"
|
||||
#include "MANYBODY/pair_sw.h"
|
||||
#include "MANYBODY/pair_comb.h"
|
||||
#include "MANYBODY/pair_comb3.h"
|
||||
#include "MANYBODY/pair_eim.h"
|
||||
#include "MANYBODY/pair_gw.h"
|
||||
#include "MANYBODY/pair_gw_zbl.h"
|
||||
#include "MANYBODY/pair_nb3b_harmonic.h"
|
||||
#include "MANYBODY/pair_sw.h"
|
||||
#include "MANYBODY/pair_tersoff.h"
|
||||
#include "MANYBODY/pair_tersoff_mod.h"
|
||||
#include "MANYBODY/pair_tersoff_mod_c.h"
|
||||
#include "MANYBODY/pair_tersoff_zbl.h"
|
||||
#include "MANYBODY/pair_gw.h"
|
||||
#include "MANYBODY/pair_gw_zbl.h"
|
||||
#include "MANYBODY/pair_nb3b_harmonic.h"
|
||||
#include "MANYBODY/pair_vashishta.h"
|
||||
#include "MANYBODY/pair_eim.h"
|
||||
#include "lammps.h"
|
||||
#include "potential_file_reader.h"
|
||||
#include "utils.h"
|
||||
#include "gmock/gmock.h"
|
||||
#include "gtest/gtest.h"
|
||||
|
||||
#include <mpi.h>
|
||||
|
||||
|
@ -47,25 +47,29 @@ const int LAMMPS_NS::PairVashishta::NPARAMS_PER_LINE;
|
|||
|
||||
class PotentialFileReaderTest : public ::testing::Test {
|
||||
protected:
|
||||
LAMMPS * lmp;
|
||||
LAMMPS *lmp;
|
||||
|
||||
void SetUp() override {
|
||||
const char *args[] = {"PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite" };
|
||||
void SetUp() override
|
||||
{
|
||||
const char *args[] = {
|
||||
"PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite"};
|
||||
char **argv = (char **)args;
|
||||
int argc = sizeof(args)/sizeof(char *);
|
||||
int argc = sizeof(args) / sizeof(char *);
|
||||
::testing::internal::CaptureStdout();
|
||||
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
|
||||
::testing::internal::GetCapturedStdout();
|
||||
}
|
||||
|
||||
void TearDown() override {
|
||||
void TearDown() override
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
delete lmp;
|
||||
::testing::internal::GetCapturedStdout();
|
||||
}
|
||||
};
|
||||
|
||||
TEST_F(PotentialFileReaderTest, Si) {
|
||||
TEST_F(PotentialFileReaderTest, Si)
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber");
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
@ -74,7 +78,8 @@ TEST_F(PotentialFileReaderTest, Si) {
|
|||
ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE);
|
||||
}
|
||||
|
||||
TEST_F(PotentialFileReaderTest, Comb) {
|
||||
TEST_F(PotentialFileReaderTest, Comb)
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
PotentialFileReader reader(lmp, "ffield.comb", "COMB");
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
@ -83,7 +88,8 @@ TEST_F(PotentialFileReaderTest, Comb) {
|
|||
ASSERT_EQ(utils::count_words(line), PairComb::NPARAMS_PER_LINE);
|
||||
}
|
||||
|
||||
TEST_F(PotentialFileReaderTest, Comb3) {
|
||||
TEST_F(PotentialFileReaderTest, Comb3)
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
PotentialFileReader reader(lmp, "ffield.comb3", "COMB3");
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
@ -92,7 +98,8 @@ TEST_F(PotentialFileReaderTest, Comb3) {
|
|||
ASSERT_EQ(utils::count_words(line), PairComb3::NPARAMS_PER_LINE);
|
||||
}
|
||||
|
||||
TEST_F(PotentialFileReaderTest, Tersoff) {
|
||||
TEST_F(PotentialFileReaderTest, Tersoff)
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
PotentialFileReader reader(lmp, "Si.tersoff", "Tersoff");
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
@ -101,7 +108,8 @@ TEST_F(PotentialFileReaderTest, Tersoff) {
|
|||
ASSERT_EQ(utils::count_words(line), PairTersoff::NPARAMS_PER_LINE);
|
||||
}
|
||||
|
||||
TEST_F(PotentialFileReaderTest, TersoffMod) {
|
||||
TEST_F(PotentialFileReaderTest, TersoffMod)
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
PotentialFileReader reader(lmp, "Si.tersoff.mod", "Tersoff/Mod");
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
@ -110,7 +118,8 @@ TEST_F(PotentialFileReaderTest, TersoffMod) {
|
|||
ASSERT_EQ(utils::count_words(line), PairTersoffMOD::NPARAMS_PER_LINE);
|
||||
}
|
||||
|
||||
TEST_F(PotentialFileReaderTest, TersoffModC) {
|
||||
TEST_F(PotentialFileReaderTest, TersoffModC)
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
PotentialFileReader reader(lmp, "Si.tersoff.modc", "Tersoff/ModC");
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
@ -119,7 +128,8 @@ TEST_F(PotentialFileReaderTest, TersoffModC) {
|
|||
ASSERT_EQ(utils::count_words(line), PairTersoffMODC::NPARAMS_PER_LINE);
|
||||
}
|
||||
|
||||
TEST_F(PotentialFileReaderTest, TersoffZBL) {
|
||||
TEST_F(PotentialFileReaderTest, TersoffZBL)
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
PotentialFileReader reader(lmp, "SiC.tersoff.zbl", "Tersoff/ZBL");
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
@ -128,7 +138,8 @@ TEST_F(PotentialFileReaderTest, TersoffZBL) {
|
|||
ASSERT_EQ(utils::count_words(line), PairTersoffZBL::NPARAMS_PER_LINE);
|
||||
}
|
||||
|
||||
TEST_F(PotentialFileReaderTest, GW) {
|
||||
TEST_F(PotentialFileReaderTest, GW)
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
PotentialFileReader reader(lmp, "SiC.gw", "GW");
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
@ -137,7 +148,8 @@ TEST_F(PotentialFileReaderTest, GW) {
|
|||
ASSERT_EQ(utils::count_words(line), PairGW::NPARAMS_PER_LINE);
|
||||
}
|
||||
|
||||
TEST_F(PotentialFileReaderTest, GWZBL) {
|
||||
TEST_F(PotentialFileReaderTest, GWZBL)
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
PotentialFileReader reader(lmp, "SiC.gw.zbl", "GW/ZBL");
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
@ -146,7 +158,8 @@ TEST_F(PotentialFileReaderTest, GWZBL) {
|
|||
ASSERT_EQ(utils::count_words(line), PairGWZBL::NPARAMS_PER_LINE);
|
||||
}
|
||||
|
||||
TEST_F(PotentialFileReaderTest, Nb3bHarmonic) {
|
||||
TEST_F(PotentialFileReaderTest, Nb3bHarmonic)
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
PotentialFileReader reader(lmp, "MOH.nb3b.harmonic", "NB3B Harmonic");
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
@ -155,7 +168,8 @@ TEST_F(PotentialFileReaderTest, Nb3bHarmonic) {
|
|||
ASSERT_EQ(utils::count_words(line), PairNb3bHarmonic::NPARAMS_PER_LINE);
|
||||
}
|
||||
|
||||
TEST_F(PotentialFileReaderTest, Vashishta) {
|
||||
TEST_F(PotentialFileReaderTest, Vashishta)
|
||||
{
|
||||
::testing::internal::CaptureStdout();
|
||||
PotentialFileReader reader(lmp, "SiC.vashishta", "Vashishta");
|
||||
::testing::internal::GetCapturedStdout();
|
||||
|
|
|
@ -11,114 +11,127 @@
|
|||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "lmptype.h"
|
||||
#include "gtest/gtest.h"
|
||||
#include "gmock/gmock.h"
|
||||
#include "fmt/format.h"
|
||||
#include <string>
|
||||
#include "lmptype.h"
|
||||
#include "gmock/gmock.h"
|
||||
#include "gtest/gtest.h"
|
||||
#include <exception>
|
||||
#include <string>
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
using ::testing::Eq;
|
||||
|
||||
// this tests a subset of {fmt} that is most relevant to LAMMPS
|
||||
|
||||
TEST(FmtLib, insert_string) {
|
||||
TEST(FmtLib, insert_string)
|
||||
{
|
||||
const char val[] = "word";
|
||||
auto text = fmt::format("word {}",val);
|
||||
auto text = fmt::format("word {}", val);
|
||||
ASSERT_THAT(text, Eq("word word"));
|
||||
}
|
||||
|
||||
TEST(FmtLib, insert_int) {
|
||||
TEST(FmtLib, insert_int)
|
||||
{
|
||||
const int val = 333;
|
||||
auto text = fmt::format("word {}",val);
|
||||
auto text = fmt::format("word {}", val);
|
||||
ASSERT_THAT(text, Eq("word 333"));
|
||||
}
|
||||
|
||||
TEST(FmtLib, insert_neg_int) {
|
||||
TEST(FmtLib, insert_neg_int)
|
||||
{
|
||||
const int val = -333;
|
||||
auto text = fmt::format("word {}",val);
|
||||
auto text = fmt::format("word {}", val);
|
||||
ASSERT_THAT(text, Eq("word -333"));
|
||||
}
|
||||
|
||||
TEST(FmtLib, insert_bigint) {
|
||||
TEST(FmtLib, insert_bigint)
|
||||
{
|
||||
#if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG)
|
||||
const bigint val = 9945234592L;
|
||||
auto text = fmt::format("word {}",val);
|
||||
auto text = fmt::format("word {}", val);
|
||||
ASSERT_THAT(text, Eq("word 9945234592"));
|
||||
#else
|
||||
GTEST_SKIP();
|
||||
#endif
|
||||
}
|
||||
|
||||
TEST(FmtLib, insert_neg_bigint) {
|
||||
TEST(FmtLib, insert_neg_bigint)
|
||||
{
|
||||
#if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG)
|
||||
const bigint val = -9945234592L;
|
||||
auto text = fmt::format("word {}",val);
|
||||
auto text = fmt::format("word {}", val);
|
||||
ASSERT_THAT(text, Eq("word -9945234592"));
|
||||
#else
|
||||
GTEST_SKIP();
|
||||
#endif
|
||||
}
|
||||
|
||||
TEST(FmtLib, insert_tagint) {
|
||||
TEST(FmtLib, insert_tagint)
|
||||
{
|
||||
#if defined(LAMMPS_BIGBIG)
|
||||
const tagint val = 9945234592L;
|
||||
auto text = fmt::format("word {}",val);
|
||||
auto text = fmt::format("word {}", val);
|
||||
ASSERT_THAT(text, Eq("word 9945234592"));
|
||||
#else
|
||||
GTEST_SKIP();
|
||||
#endif
|
||||
}
|
||||
|
||||
TEST(FmtLib, insert_neg_tagint) {
|
||||
TEST(FmtLib, insert_neg_tagint)
|
||||
{
|
||||
#if defined(LAMMPS_BIGBIG)
|
||||
const tagint val = -9945234592L;
|
||||
auto text = fmt::format("word {}",val);
|
||||
auto text = fmt::format("word {}", val);
|
||||
ASSERT_THAT(text, Eq("word -9945234592"));
|
||||
#else
|
||||
GTEST_SKIP();
|
||||
#endif
|
||||
}
|
||||
|
||||
TEST(FmtLib, insert_imageint) {
|
||||
TEST(FmtLib, insert_imageint)
|
||||
{
|
||||
#if defined(LAMMPS_BIGBIG)
|
||||
const imageint val = 9945234592L;
|
||||
auto text = fmt::format("word {}",val);
|
||||
auto text = fmt::format("word {}", val);
|
||||
ASSERT_THAT(text, Eq("word 9945234592"));
|
||||
#else
|
||||
GTEST_SKIP();
|
||||
#endif
|
||||
}
|
||||
|
||||
TEST(FmtLib, insert_neg_imageint) {
|
||||
TEST(FmtLib, insert_neg_imageint)
|
||||
{
|
||||
#if defined(LAMMPS_BIGBIG)
|
||||
const imageint val = -9945234592L;
|
||||
auto text = fmt::format("word {}",val);
|
||||
auto text = fmt::format("word {}", val);
|
||||
ASSERT_THAT(text, Eq("word -9945234592"));
|
||||
#else
|
||||
GTEST_SKIP();
|
||||
#endif
|
||||
}
|
||||
|
||||
TEST(FmtLib, insert_double) {
|
||||
TEST(FmtLib, insert_double)
|
||||
{
|
||||
const double val = 1.5;
|
||||
auto text = fmt::format("word {}",val);
|
||||
auto text = fmt::format("word {}", val);
|
||||
ASSERT_THAT(text, Eq("word 1.5"));
|
||||
}
|
||||
|
||||
TEST(FmtLib, insert_neg_double) {
|
||||
TEST(FmtLib, insert_neg_double)
|
||||
{
|
||||
const double val = -1.5;
|
||||
auto text = fmt::format("word {}",val);
|
||||
auto text = fmt::format("word {}", val);
|
||||
ASSERT_THAT(text, Eq("word -1.5"));
|
||||
}
|
||||
|
||||
TEST(FmtLib, int_for_double) {
|
||||
TEST(FmtLib, int_for_double)
|
||||
{
|
||||
const double val = -1.5;
|
||||
ASSERT_THROW(fmt::format("word {:d}",val),std::exception);
|
||||
ASSERT_THROW(fmt::format("word {:d}", val), std::exception);
|
||||
}
|
||||
|
||||
TEST(FmtLib, double_for_int) {
|
||||
TEST(FmtLib, double_for_int)
|
||||
{
|
||||
const int val = 15;
|
||||
ASSERT_THROW(fmt::format("word {:g}",val),std::exception);
|
||||
ASSERT_THROW(fmt::format("word {:g}", val), std::exception);
|
||||
}
|
||||
|
|
|
@ -11,100 +11,117 @@
|
|||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "gtest/gtest.h"
|
||||
#include "gmock/gmock.h"
|
||||
#include "tokenizer.h"
|
||||
#include "gmock/gmock.h"
|
||||
#include "gtest/gtest.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
using ::testing::Eq;
|
||||
|
||||
TEST(Tokenizer, empty_string) {
|
||||
TEST(Tokenizer, empty_string)
|
||||
{
|
||||
Tokenizer t("", " ");
|
||||
ASSERT_EQ(t.count(), 0);
|
||||
}
|
||||
|
||||
TEST(Tokenizer, whitespace_only) {
|
||||
TEST(Tokenizer, whitespace_only)
|
||||
{
|
||||
Tokenizer t(" ", " ");
|
||||
ASSERT_EQ(t.count(), 0);
|
||||
}
|
||||
|
||||
TEST(Tokenizer, single_word) {
|
||||
TEST(Tokenizer, single_word)
|
||||
{
|
||||
Tokenizer t("test", " ");
|
||||
ASSERT_EQ(t.count(), 1);
|
||||
}
|
||||
|
||||
TEST(Tokenizer, two_words) {
|
||||
TEST(Tokenizer, two_words)
|
||||
{
|
||||
Tokenizer t("test word", " ");
|
||||
ASSERT_EQ(t.count(), 2);
|
||||
}
|
||||
|
||||
TEST(Tokenizer, prefix_separators) {
|
||||
TEST(Tokenizer, prefix_separators)
|
||||
{
|
||||
Tokenizer t(" test word", " ");
|
||||
ASSERT_EQ(t.count(), 2);
|
||||
}
|
||||
|
||||
TEST(Tokenizer, postfix_separators) {
|
||||
TEST(Tokenizer, postfix_separators)
|
||||
{
|
||||
Tokenizer t("test word ", " ");
|
||||
ASSERT_EQ(t.count(), 2);
|
||||
}
|
||||
|
||||
TEST(Tokenizer, iterate_words) {
|
||||
TEST(Tokenizer, iterate_words)
|
||||
{
|
||||
Tokenizer t(" test word ", " ");
|
||||
ASSERT_THAT(t.next(), Eq("test"));
|
||||
ASSERT_THAT(t.next(), Eq("word"));
|
||||
ASSERT_EQ(t.count(), 2);
|
||||
}
|
||||
|
||||
TEST(Tokenizer, default_separators) {
|
||||
TEST(Tokenizer, default_separators)
|
||||
{
|
||||
Tokenizer t(" \r\n test \t word \f");
|
||||
ASSERT_THAT(t.next(), Eq("test"));
|
||||
ASSERT_THAT(t.next(), Eq("word"));
|
||||
ASSERT_EQ(t.count(), 2);
|
||||
}
|
||||
|
||||
TEST(Tokenizer, as_vector) {
|
||||
TEST(Tokenizer, as_vector)
|
||||
{
|
||||
Tokenizer t(" \r\n test \t word \f");
|
||||
std::vector<std::string> list = t.as_vector();
|
||||
ASSERT_THAT(list[0], Eq("test"));
|
||||
ASSERT_THAT(list[1], Eq("word"));
|
||||
}
|
||||
|
||||
TEST(ValueTokenizer, empty_string) {
|
||||
TEST(ValueTokenizer, empty_string)
|
||||
{
|
||||
ValueTokenizer values("");
|
||||
ASSERT_FALSE(values.has_next());
|
||||
}
|
||||
|
||||
TEST(ValueTokenizer, bad_integer) {
|
||||
TEST(ValueTokenizer, bad_integer)
|
||||
{
|
||||
ValueTokenizer values("f10");
|
||||
ASSERT_THROW(values.next_int(), InvalidIntegerException);
|
||||
}
|
||||
|
||||
TEST(ValueTokenizer, bad_double) {
|
||||
TEST(ValueTokenizer, bad_double)
|
||||
{
|
||||
ValueTokenizer values("1a.0");
|
||||
ASSERT_THROW(values.next_double(), InvalidFloatException);
|
||||
}
|
||||
|
||||
TEST(ValueTokenizer, valid_int) {
|
||||
TEST(ValueTokenizer, valid_int)
|
||||
{
|
||||
ValueTokenizer values("10");
|
||||
ASSERT_EQ(values.next_int(), 10);
|
||||
}
|
||||
|
||||
TEST(ValueTokenizer, valid_tagint) {
|
||||
TEST(ValueTokenizer, valid_tagint)
|
||||
{
|
||||
ValueTokenizer values("42");
|
||||
ASSERT_EQ(values.next_tagint(), 42);
|
||||
}
|
||||
|
||||
TEST(ValueTokenizer, valid_bigint) {
|
||||
TEST(ValueTokenizer, valid_bigint)
|
||||
{
|
||||
ValueTokenizer values("42");
|
||||
ASSERT_EQ(values.next_bigint(), 42);
|
||||
}
|
||||
|
||||
TEST(ValueTokenizer, valid_double) {
|
||||
TEST(ValueTokenizer, valid_double)
|
||||
{
|
||||
ValueTokenizer values("3.14");
|
||||
ASSERT_DOUBLE_EQ(values.next_double(), 3.14);
|
||||
}
|
||||
|
||||
TEST(ValueTokenizer, valid_double_with_exponential) {
|
||||
TEST(ValueTokenizer, valid_double_with_exponential)
|
||||
{
|
||||
ValueTokenizer values("3.14e22");
|
||||
ASSERT_DOUBLE_EQ(values.next_double(), 3.14e22);
|
||||
}
|
||||
|
|
|
@ -11,215 +11,265 @@
|
|||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "gtest/gtest.h"
|
||||
#include "gmock/gmock.h"
|
||||
#include "utils.h"
|
||||
#include <string>
|
||||
#include "gmock/gmock.h"
|
||||
#include "gtest/gtest.h"
|
||||
#include <cerrno>
|
||||
#include <cstdio>
|
||||
#include <cstdlib>
|
||||
#include <string>
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
using ::testing::Eq;
|
||||
|
||||
TEST(Utils, trim_comment) {
|
||||
TEST(Utils, trim_comment)
|
||||
{
|
||||
auto trimmed = utils::trim_comment("some text # comment");
|
||||
ASSERT_THAT(trimmed, Eq("some text "));
|
||||
}
|
||||
|
||||
TEST(Utils, count_words) {
|
||||
TEST(Utils, count_words)
|
||||
{
|
||||
ASSERT_EQ(utils::count_words("some text # comment"), 4);
|
||||
}
|
||||
|
||||
TEST(Utils, count_words_non_default) {
|
||||
TEST(Utils, count_words_non_default)
|
||||
{
|
||||
ASSERT_EQ(utils::count_words("some text # comment", " #"), 3);
|
||||
}
|
||||
|
||||
TEST(Utils, trim_and_count_words) {
|
||||
TEST(Utils, trim_and_count_words)
|
||||
{
|
||||
ASSERT_EQ(utils::trim_and_count_words("some text # comment"), 2);
|
||||
}
|
||||
|
||||
TEST(Utils, count_words_with_extra_spaces) {
|
||||
TEST(Utils, count_words_with_extra_spaces)
|
||||
{
|
||||
ASSERT_EQ(utils::count_words(" some text # comment "), 4);
|
||||
}
|
||||
|
||||
TEST(Utils, valid_integer1) {
|
||||
TEST(Utils, valid_integer1)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_integer("10"));
|
||||
}
|
||||
|
||||
TEST(Utils, valid_integer2) {
|
||||
TEST(Utils, valid_integer2)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_integer("-10"));
|
||||
}
|
||||
|
||||
TEST(Utils, valid_integer3) {
|
||||
TEST(Utils, valid_integer3)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_integer("+10"));
|
||||
}
|
||||
|
||||
TEST(Utils, valid_double1) {
|
||||
TEST(Utils, valid_double1)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_double("10.0"));
|
||||
}
|
||||
|
||||
TEST(Utils, valid_double2) {
|
||||
TEST(Utils, valid_double2)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_double("1."));
|
||||
}
|
||||
|
||||
TEST(Utils, valid_double3) {
|
||||
TEST(Utils, valid_double3)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_double(".0"));
|
||||
}
|
||||
|
||||
TEST(Utils, valid_double4) {
|
||||
TEST(Utils, valid_double4)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_double("-10.0"));
|
||||
}
|
||||
|
||||
TEST(Utils, valid_double5) {
|
||||
TEST(Utils, valid_double5)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_double("-1."));
|
||||
}
|
||||
|
||||
TEST(Utils, valid_double6) {
|
||||
TEST(Utils, valid_double6)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_double("-.0"));
|
||||
}
|
||||
|
||||
TEST(Utils, valid_double7) {
|
||||
TEST(Utils, valid_double7)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_double("+10.0"));
|
||||
}
|
||||
|
||||
TEST(Utils, valid_double8) {
|
||||
TEST(Utils, valid_double8)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_double("+1."));
|
||||
}
|
||||
|
||||
TEST(Utils, valid_double9) {
|
||||
TEST(Utils, valid_double9)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_double("+.0"));
|
||||
}
|
||||
|
||||
TEST(Utils, empty_not_an_integer) {
|
||||
TEST(Utils, empty_not_an_integer)
|
||||
{
|
||||
ASSERT_FALSE(utils::is_integer(""));
|
||||
}
|
||||
|
||||
TEST(Utils, empty_not_a_double) {
|
||||
TEST(Utils, empty_not_a_double)
|
||||
{
|
||||
ASSERT_FALSE(utils::is_double(""));
|
||||
}
|
||||
|
||||
TEST(Utils, text_not_an_integer) {
|
||||
TEST(Utils, text_not_an_integer)
|
||||
{
|
||||
ASSERT_FALSE(utils::is_integer("one"));
|
||||
}
|
||||
|
||||
TEST(Utils, text_not_a_double) {
|
||||
TEST(Utils, text_not_a_double)
|
||||
{
|
||||
ASSERT_FALSE(utils::is_double("half"));
|
||||
}
|
||||
|
||||
TEST(Utils, double_not_an_integer1) {
|
||||
TEST(Utils, double_not_an_integer1)
|
||||
{
|
||||
ASSERT_FALSE(utils::is_integer("10.0"));
|
||||
}
|
||||
|
||||
TEST(Utils, double_not_an_integer2) {
|
||||
TEST(Utils, double_not_an_integer2)
|
||||
{
|
||||
ASSERT_FALSE(utils::is_integer(".0"));
|
||||
}
|
||||
|
||||
TEST(Utils, double_not_an_integer3) {
|
||||
TEST(Utils, double_not_an_integer3)
|
||||
{
|
||||
ASSERT_FALSE(utils::is_integer("1."));
|
||||
}
|
||||
|
||||
TEST(Utils, integer_is_double1) {
|
||||
TEST(Utils, integer_is_double1)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_double("10"));
|
||||
}
|
||||
|
||||
TEST(Utils, integer_is_double2) {
|
||||
TEST(Utils, integer_is_double2)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_double("-10"));
|
||||
}
|
||||
|
||||
TEST(Utils, is_double_with_exponential) {
|
||||
TEST(Utils, is_double_with_exponential)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_double("+1e02"));
|
||||
}
|
||||
|
||||
TEST(Utils, is_double_with_neg_exponential) {
|
||||
TEST(Utils, is_double_with_neg_exponential)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_double("1.0e-22"));
|
||||
}
|
||||
|
||||
TEST(Utils, is_double_with_pos_exponential) {
|
||||
TEST(Utils, is_double_with_pos_exponential)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_double(".1e+22"));
|
||||
}
|
||||
|
||||
TEST(Utils, signed_double_and_exponential) {
|
||||
TEST(Utils, signed_double_and_exponential)
|
||||
{
|
||||
ASSERT_TRUE(utils::is_double("-10E-22"));
|
||||
}
|
||||
|
||||
TEST(Utils, is_double_with_d_exponential) {
|
||||
TEST(Utils, is_double_with_d_exponential)
|
||||
{
|
||||
ASSERT_FALSE(utils::is_double("10d22"));
|
||||
}
|
||||
|
||||
TEST(Utils, is_double_with_neg_d_exponential) {
|
||||
TEST(Utils, is_double_with_neg_d_exponential)
|
||||
{
|
||||
ASSERT_FALSE(utils::is_double("10d-22"));
|
||||
}
|
||||
|
||||
TEST(Utils, signed_double_and_d_exponential) {
|
||||
TEST(Utils, signed_double_and_d_exponential)
|
||||
{
|
||||
ASSERT_FALSE(utils::is_double("-10D-22"));
|
||||
}
|
||||
|
||||
TEST(Utils, strmatch_beg) {
|
||||
ASSERT_TRUE(utils::strmatch("rigid/small/omp","^rigid"));
|
||||
TEST(Utils, strmatch_beg)
|
||||
{
|
||||
ASSERT_TRUE(utils::strmatch("rigid/small/omp", "^rigid"));
|
||||
}
|
||||
|
||||
TEST(Utils, strmatch_mid1) {
|
||||
ASSERT_TRUE(utils::strmatch("rigid/small/omp","small"));
|
||||
TEST(Utils, strmatch_mid1)
|
||||
{
|
||||
ASSERT_TRUE(utils::strmatch("rigid/small/omp", "small"));
|
||||
}
|
||||
|
||||
TEST(Utils, strmatch_mid2) {
|
||||
ASSERT_TRUE(utils::strmatch("rigid/small/omp","omp"));
|
||||
TEST(Utils, strmatch_mid2)
|
||||
{
|
||||
ASSERT_TRUE(utils::strmatch("rigid/small/omp", "omp"));
|
||||
}
|
||||
|
||||
TEST(Utils, strmatch_end) {
|
||||
ASSERT_TRUE(utils::strmatch("rigid/small/omp","/omp$"));
|
||||
TEST(Utils, strmatch_end)
|
||||
{
|
||||
ASSERT_TRUE(utils::strmatch("rigid/small/omp", "/omp$"));
|
||||
}
|
||||
|
||||
TEST(Utils, no_strmatch_beg) {
|
||||
ASSERT_FALSE(utils::strmatch("rigid/small/omp","^small"));
|
||||
TEST(Utils, no_strmatch_beg)
|
||||
{
|
||||
ASSERT_FALSE(utils::strmatch("rigid/small/omp", "^small"));
|
||||
}
|
||||
|
||||
TEST(Utils, no_strmatch_mid) {
|
||||
ASSERT_FALSE(utils::strmatch("rigid/small/omp","none"));
|
||||
TEST(Utils, no_strmatch_mid)
|
||||
{
|
||||
ASSERT_FALSE(utils::strmatch("rigid/small/omp", "none"));
|
||||
}
|
||||
|
||||
TEST(Utils, no_strmatch_end) {
|
||||
ASSERT_FALSE(utils::strmatch("rigid/small/omp","/opt$"));
|
||||
TEST(Utils, no_strmatch_end)
|
||||
{
|
||||
ASSERT_FALSE(utils::strmatch("rigid/small/omp", "/opt$"));
|
||||
}
|
||||
|
||||
TEST(Utils, strmatch_whole_line) {
|
||||
ASSERT_TRUE(utils::strmatch("ITEM: UNITS\n","^\\s*ITEM: UNITS\\s*$"));
|
||||
TEST(Utils, strmatch_whole_line)
|
||||
{
|
||||
ASSERT_TRUE(utils::strmatch("ITEM: UNITS\n", "^\\s*ITEM: UNITS\\s*$"));
|
||||
}
|
||||
|
||||
TEST(Utils, no_strmatch_whole_line) {
|
||||
ASSERT_FALSE(utils::strmatch("ITEM: UNITS\n","^\\s*ITEM: UNIT\\s*$"));
|
||||
TEST(Utils, no_strmatch_whole_line)
|
||||
{
|
||||
ASSERT_FALSE(utils::strmatch("ITEM: UNITS\n", "^\\s*ITEM: UNIT\\s*$"));
|
||||
}
|
||||
|
||||
TEST(Utils, strmatch_integer_in_line) {
|
||||
ASSERT_TRUE(utils::strmatch(" 5 angles\n","^\\s*\\d+\\s+angles\\s"));
|
||||
TEST(Utils, strmatch_integer_in_line)
|
||||
{
|
||||
ASSERT_TRUE(utils::strmatch(" 5 angles\n", "^\\s*\\d+\\s+angles\\s"));
|
||||
}
|
||||
|
||||
TEST(Utils, strmatch_float_in_line) {
|
||||
ASSERT_TRUE(utils::strmatch(" 5.0 angles\n","^\\s*\\f+\\s+angles\\s"));
|
||||
TEST(Utils, strmatch_float_in_line)
|
||||
{
|
||||
ASSERT_TRUE(utils::strmatch(" 5.0 angles\n", "^\\s*\\f+\\s+angles\\s"));
|
||||
}
|
||||
|
||||
TEST(Utils, strmatch_int_as_float_in_line) {
|
||||
ASSERT_TRUE(utils::strmatch(" 5 angles\n","^\\s*\\f+\\s+angles\\s"));
|
||||
TEST(Utils, strmatch_int_as_float_in_line)
|
||||
{
|
||||
ASSERT_TRUE(utils::strmatch(" 5 angles\n", "^\\s*\\f+\\s+angles\\s"));
|
||||
}
|
||||
|
||||
TEST(Utils, strmatch_char_range) {
|
||||
ASSERT_TRUE(utils::strmatch("rigid","^[ip-s]+gid"));
|
||||
TEST(Utils, strmatch_char_range)
|
||||
{
|
||||
ASSERT_TRUE(utils::strmatch("rigid", "^[ip-s]+gid"));
|
||||
}
|
||||
|
||||
TEST(Utils, strmatch_opt_range) {
|
||||
ASSERT_TRUE(utils::strmatch("rigid","^[0-9]*[p-s]igid"));
|
||||
TEST(Utils, strmatch_opt_range)
|
||||
{
|
||||
ASSERT_TRUE(utils::strmatch("rigid", "^[0-9]*[p-s]igid"));
|
||||
}
|
||||
|
||||
TEST(Utils, path_join) {
|
||||
TEST(Utils, path_join)
|
||||
{
|
||||
#if defined(_WIN32)
|
||||
ASSERT_THAT(utils::path_join("c:\\parent\\folder", "filename"), Eq("c:\\parent\\folder\\filename"));
|
||||
ASSERT_THAT(utils::path_join("c:\\parent\\folder", "filename"),
|
||||
Eq("c:\\parent\\folder\\filename"));
|
||||
#else
|
||||
ASSERT_THAT(utils::path_join("/parent/folder", "filename"), Eq("/parent/folder/filename"));
|
||||
#endif
|
||||
}
|
||||
|
||||
TEST(Utils, path_basename) {
|
||||
TEST(Utils, path_basename)
|
||||
{
|
||||
#if defined(_WIN32)
|
||||
ASSERT_THAT(utils::path_basename("c:\\parent\\folder\\filename"), Eq("filename"));
|
||||
#else
|
||||
|
@ -227,7 +277,8 @@ TEST(Utils, path_basename) {
|
|||
#endif
|
||||
}
|
||||
|
||||
TEST(Utils, getsyserror) {
|
||||
TEST(Utils, getsyserror)
|
||||
{
|
||||
#if defined(__linux__)
|
||||
errno = ENOENT;
|
||||
std::string errmesg = utils::getsyserror();
|
||||
|
@ -237,24 +288,25 @@ TEST(Utils, getsyserror) {
|
|||
#endif
|
||||
}
|
||||
|
||||
TEST(Utils, potential_file) {
|
||||
TEST(Utils, potential_file)
|
||||
{
|
||||
FILE *fp;
|
||||
fp = fopen("ctest.txt","w");
|
||||
ASSERT_NE(fp,nullptr);
|
||||
fputs("# DATE: 2020-02-20 CONTRIBUTOR: Nessuno\n",fp);
|
||||
fp = fopen("ctest.txt", "w");
|
||||
ASSERT_NE(fp, nullptr);
|
||||
fputs("# DATE: 2020-02-20 CONTRIBUTOR: Nessuno\n", fp);
|
||||
fclose(fp);
|
||||
|
||||
EXPECT_TRUE(utils::file_is_readable("ctest.txt"));
|
||||
EXPECT_FALSE(utils::file_is_readable("no_such_file.txt"));
|
||||
|
||||
EXPECT_THAT(utils::get_potential_file_path("ctest.txt"),Eq("ctest.txt"));
|
||||
EXPECT_THAT(utils::get_potential_file_path("ctest.txt"), Eq("ctest.txt"));
|
||||
const char *folder = getenv("LAMMPS_POTENTIALS");
|
||||
if (folder != nullptr) {
|
||||
std::string path=utils::path_join(folder,"Cu_u3.eam");
|
||||
EXPECT_THAT(utils::get_potential_file_path("Cu_u3.eam"),Eq(path));
|
||||
std::string path = utils::path_join(folder, "Cu_u3.eam");
|
||||
EXPECT_THAT(utils::get_potential_file_path("Cu_u3.eam"), Eq(path));
|
||||
}
|
||||
|
||||
EXPECT_THAT(utils::get_potential_date("ctest.txt","Test"),Eq("2020-02-20"));
|
||||
EXPECT_THAT(utils::get_potential_date("ctest.txt", "Test"), Eq("2020-02-20"));
|
||||
|
||||
remove("ctest.txt");
|
||||
}
|
||||
|
|
Loading…
Reference in New Issue