forked from lijiext/lammps
447 lines
12 KiB
C++
447 lines
12 KiB
C++
// -*- c++ -*-
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#include <cstdlib>
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#include <stdlib.h>
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#include <string.h>
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#include "colvarscript.h"
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colvarscript::colvarscript(colvarproxy *p)
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: proxy(p),
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colvars(p->colvars),
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proxy_error(0)
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{
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}
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/// Run method based on given arguments
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int colvarscript::run(int argc, char const *argv[]) {
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result = "";
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if (cvm::debug()) {
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cvm::log("Called script run with " + cvm::to_str(argc) + " args");
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for (int i = 0; i < argc; i++) { cvm::log(argv[i]); }
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}
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if (argc < 2) {
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result = help_string();
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return COLVARS_OK;
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}
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std::string cmd = argv[1];
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int error_code = COLVARS_OK;
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if (cmd == "colvar") {
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return proc_colvar(argc-1, &(argv[1]));
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}
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if (cmd == "bias") {
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return proc_bias(argc-1, &(argv[1]));
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}
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if (cmd == "version") {
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result = COLVARS_VERSION;
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return COLVARS_OK;
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}
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if (cmd == "reset") {
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/// Delete every child object
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colvars->reset();
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return COLVARS_OK;
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}
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if (cmd == "delete") {
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// Note: the delete bit may be ignored by some backends
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// it is mostly useful in VMD
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colvars->set_error_bits(DELETE_COLVARS);
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return COLVARS_OK;
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}
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if (cmd == "update") {
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error_code |= proxy->update_input();
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error_code |= colvars->calc();
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error_code |= proxy->update_output();
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if (error_code) {
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result += "Error updating the colvars module.\n";
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}
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return error_code;
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}
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if (cmd == "list") {
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if (argc == 2) {
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for (std::vector<colvar *>::iterator cvi = colvars->colvars.begin();
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cvi != colvars->colvars.end();
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++cvi) {
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result += (cvi == colvars->colvars.begin() ? "" : " ") + (*cvi)->name;
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}
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return COLVARS_OK;
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} else if (argc == 3 && !strcmp(argv[2], "biases")) {
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for (std::vector<colvarbias *>::iterator bi = colvars->biases.begin();
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bi != colvars->biases.end();
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++bi) {
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result += (bi == colvars->biases.begin() ? "" : " ") + (*bi)->name;
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}
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return COLVARS_OK;
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} else {
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result = "Wrong arguments to command \"list\"\n" + help_string();
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return COLVARSCRIPT_ERROR;
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}
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}
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/// Parse config from file
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if (cmd == "configfile") {
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if (argc < 3) {
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result = "Missing arguments\n" + help_string();
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return COLVARSCRIPT_ERROR;
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}
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if (colvars->read_config_file(argv[2]) == COLVARS_OK) {
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return COLVARS_OK;
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} else {
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result = "Error parsing configuration file";
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return COLVARSCRIPT_ERROR;
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}
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}
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/// Parse config from string
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if (cmd == "config") {
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if (argc < 3) {
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result = "Missing arguments\n" + help_string();
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return COLVARSCRIPT_ERROR;
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}
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std::string conf = argv[2];
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if (colvars->read_config_string(conf) == COLVARS_OK) {
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return COLVARS_OK;
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} else {
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result = "Error parsing configuration string";
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return COLVARSCRIPT_ERROR;
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}
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}
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/// Load an input state file
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if (cmd == "load") {
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if (argc < 3) {
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result = "Missing arguments\n" + help_string();
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return COLVARSCRIPT_ERROR;
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}
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proxy->input_prefix_str = argv[2];
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if (colvars->setup_input() == COLVARS_OK) {
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return COLVARS_OK;
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} else {
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result = "Error loading state file";
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return COLVARSCRIPT_ERROR;
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}
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}
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/// Save to an output state file
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if (cmd == "save") {
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if (argc < 3) {
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result = "Missing arguments";
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return COLVARSCRIPT_ERROR;
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}
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proxy->output_prefix_str = argv[2];
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int error = 0;
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error |= colvars->setup_output();
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error |= colvars->write_output_files();
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return error ? COLVARSCRIPT_ERROR : COLVARS_OK;
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}
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/// Print the values that would go on colvars.traj
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if (cmd == "printframelabels") {
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std::ostringstream os;
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colvars->write_traj_label(os);
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result = os.str();
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return COLVARS_OK;
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}
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if (cmd == "printframe") {
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std::ostringstream os;
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colvars->write_traj(os);
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result = os.str();
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return COLVARS_OK;
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}
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if (cmd == "frame") {
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if (argc == 2) {
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long int f;
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int error = proxy->get_frame(f);
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if (error == COLVARS_OK) {
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result = cvm::to_str(f);
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return COLVARS_OK;
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} else {
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result = "Frame number is not available";
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return COLVARSCRIPT_ERROR;
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}
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} else if (argc == 3) {
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// Failure of this function does not trigger an error, but
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// returns nonzero, to let scripts detect available frames
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int error = proxy->set_frame(strtol(argv[2], NULL, 10));
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result = cvm::to_str(error == COLVARS_OK ? 0 : -1);
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return COLVARS_OK;
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} else {
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result = "Wrong arguments to command \"frame\"\n" + help_string();
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return COLVARSCRIPT_ERROR;
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}
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}
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result = "Syntax error\n" + help_string();
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return COLVARSCRIPT_ERROR;
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}
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int colvarscript::proc_colvar(int argc, char const *argv[]) {
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if (argc < 3) {
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result = "Missing parameters\n" + help_string();
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return COLVARSCRIPT_ERROR;
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}
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std::string name = argv[1];
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colvar *cv = cvm::colvar_by_name(name);
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if (cv == NULL) {
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result = "Colvar not found: " + name;
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return COLVARSCRIPT_ERROR;
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}
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std::string subcmd = argv[2];
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if (subcmd == "value") {
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result = (cv->value()).to_simple_string();
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return COLVARS_OK;
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}
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if (subcmd == "width") {
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result = cvm::to_str(cv->width, 0, cvm::cv_prec);
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return COLVARS_OK;
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}
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if (subcmd == "type") {
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result = cv->value().type_desc(cv->value().value_type);
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return COLVARS_OK;
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}
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if (subcmd == "update") {
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cv->calc();
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cv->update_forces_energy();
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result = (cv->value()).to_simple_string();
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return COLVARS_OK;
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}
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if (subcmd == "delete") {
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if (cv->biases.size() > 0) {
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result = "Cannot delete a colvar currently used by biases, delete those biases first";
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return COLVARSCRIPT_ERROR;
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}
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// colvar destructor is tasked with the cleanup
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delete cv;
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// TODO this could be done by the destructors
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colvars->write_traj_label(colvars->cv_traj_os);
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return COLVARS_OK;
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}
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if (subcmd == "getconfig") {
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result = cv->get_config();
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return COLVARS_OK;
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}
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if (subcmd == "getappliedforce") {
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result = (cv->bias_force()).to_simple_string();
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return COLVARS_OK;
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}
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if (subcmd == "getsystemforce") {
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result = (cv->total_force()).to_simple_string();
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return COLVARS_OK;
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}
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if (subcmd == "addforce") {
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if (argc < 4) {
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result = "addforce: missing parameter: force value\n" + help_string();
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return COLVARSCRIPT_ERROR;
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}
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std::string f_str = argv[3];
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std::istringstream is(f_str);
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is.width(cvm::cv_width);
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is.precision(cvm::cv_prec);
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colvarvalue force(cv->value());
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force.is_derivative();
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if (force.from_simple_string(is.str()) != COLVARS_OK) {
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result = "addforce : error parsing force value";
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return COLVARSCRIPT_ERROR;
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}
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cv->add_bias_force(force);
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result = force.to_simple_string();
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return COLVARS_OK;
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}
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if (subcmd == "cvcflags") {
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if (argc < 4) {
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result = "cvcflags: missing parameter: vector of flags";
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return COLVARSCRIPT_ERROR;
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}
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std::string flags_str = argv[3];
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std::istringstream is(flags_str);
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std::vector<bool> flags;
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int flag;
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while (is >> flag) {
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flags.push_back(flag != 0);
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}
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int res = cv->set_cvc_flags(flags);
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if (res != COLVARS_OK) {
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result = "Error setting CVC flags";
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return COLVARSCRIPT_ERROR;
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}
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result = "0";
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return COLVARS_OK;
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}
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if (subcmd == "state") {
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cv->print_state();
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return COLVARS_OK;
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}
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result = "Syntax error\n" + help_string();
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return COLVARSCRIPT_ERROR;
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}
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int colvarscript::proc_bias(int argc, char const *argv[]) {
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if (argc < 3) {
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result = "Missing parameters\n" + help_string();
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return COLVARSCRIPT_ERROR;
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}
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std::string name = argv[1];
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colvarbias *b = cvm::bias_by_name(name);
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if (b == NULL) {
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result = "Bias not found: " + name;
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return COLVARSCRIPT_ERROR;
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}
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std::string subcmd = argv[2];
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if (subcmd == "energy") {
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result = cvm::to_str(b->get_energy());
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return COLVARS_OK;
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}
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if (subcmd == "update") {
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b->update();
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result = cvm::to_str(b->get_energy());
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return COLVARS_OK;
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}
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if (subcmd == "getconfig") {
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result = b->get_config();
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return COLVARS_OK;
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}
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if (subcmd == "state") {
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b->print_state();
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return COLVARS_OK;
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}
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// Subcommands for MW ABF
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if (subcmd == "bin") {
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int r = b->current_bin();
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result = cvm::to_str(r);
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return COLVARS_OK;
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}
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if (subcmd == "binnum") {
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int r = b->bin_num();
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if (r < 0) {
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result = "Error: calling bin_num() for bias " + b->name;
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return COLVARSCRIPT_ERROR;
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}
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result = cvm::to_str(r);
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return COLVARS_OK;
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}
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if (subcmd == "share") {
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int r = b->replica_share();
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if (r < 0) {
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result = "Error: calling replica_share() for bias " + b->name;
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return COLVARSCRIPT_ERROR;
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}
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result = cvm::to_str(r);
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return COLVARS_OK;
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}
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// End commands for MW ABF
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if (subcmd == "delete") {
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// the bias destructor takes care of the cleanup at cvm level
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delete b;
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// TODO this could be done by the destructors
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colvars->write_traj_label(colvars->cv_traj_os);
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return COLVARS_OK;
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}
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if (argc >= 4) {
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std::string param = argv[3];
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if (subcmd == "count") {
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int index;
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if (!(std::istringstream(param) >> index)) {
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result = "bin_count: error parsing bin index";
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return COLVARSCRIPT_ERROR;
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}
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result = cvm::to_str(b->bin_count(index));
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return COLVARS_OK;
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}
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result = "Syntax error\n" + help_string();
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return COLVARSCRIPT_ERROR;
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}
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result = "Syntax error\n" + help_string();
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return COLVARSCRIPT_ERROR;
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}
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std::string colvarscript::help_string()
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{
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std::string buf;
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buf = "Usage: cv <subcommand> [args...]\n\
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\n\
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Managing the colvars module:\n\
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configfile <file name> -- read configuration from a file\n\
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config <string> -- read configuration from the given string\n\
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reset -- delete all internal configuration\n\
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delete -- delete this colvars module instance\n\
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version -- return version of colvars code\n\
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\n\
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Input and output:\n\
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list -- return a list of all variables\n\
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list biases -- return a list of all biases\n\
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load <file name> -- load a state file (requires configuration)\n\
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save <file name> -- save a state file (requires configuration)\n\
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update -- recalculate colvars and biases\n\
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printframe -- return a summary of the current frame\n\
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printframelabels -- return labels to annotate printframe's output\n";
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long int tmp;
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if (proxy->get_frame(tmp) != COLVARS_NOT_IMPLEMENTED) {
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buf += "\
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frame -- return current frame number\n\
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frame <new_frame> -- set frame number\n";
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}
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buf += "\n\
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Accessing collective variables:\n\
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colvar <name> value -- return the current value of colvar <name>\n\
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colvar <name> update -- recalculate colvar <name>\n\
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colvar <name> type -- return the type of colvar <name>\n\
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colvar <name> delete -- delete colvar <name>\n\
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colvar <name> addforce <F> -- apply given force on colvar <name>\n\
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colvar <name> getconfig -- return config string of colvar <name>\n\
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colvar <name> cvcflags <fl> -- enable or disable cvcs according to 0/1 flags\n\
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\n\
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Accessing biases:\n\
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bias <name> energy -- return the current energy of bias <name>\n\
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bias <name> update -- recalculate bias <name>\n\
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bias <name> delete -- delete bias <name>\n\
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bias <name> getconfig -- return config string of bias <name>\n";
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return buf;
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}
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