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use tokenizer in fix phonon

This commit is contained in:
Axel Kohlmeyer 2022-03-20 21:54:58 -04:00
parent 4c95314ea6
commit bc86bdf984
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GPG Key ID: D9B44E93BF0C375A
1 changed files with 37 additions and 24 deletions
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61
src/PHONON/fix_phonon.cpp
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@ -36,6 +36,7 @@
#include "group.h"
#include "memory.h"
#include "modify.h"
#include "tokenizer.h"
#include "update.h"
#include <cmath>
@ -125,7 +126,8 @@ FixPhonon::FixPhonon(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
surf2tag.clear();
// get the mapping between lattice indices and atom IDs
readmap(); delete []mapfile;
readmap();
delete[] mapfile;
if (nucell == 1) nasr = MIN(1,nasr);
// get the mass matrix for dynamic matrix
@ -556,15 +558,21 @@ void FixPhonon::readmap()
char line[MAXLINE];
FILE *fp = fopen(mapfile, "r");
if (fp == nullptr)
error->all(FLERR,"Cannot open input map file {}: {}",
mapfile, utils::getsyserror());
error->all(FLERR,"Cannot open input map file {}: {}", mapfile, utils::getsyserror());
if (fgets(line,MAXLINE,fp) == nullptr)
error->all(FLERR,"Error while reading header of mapping file!");
nx = utils::inumeric(FLERR, strtok(line, " \n\t\r\f"),false,lmp);
ny = utils::inumeric(FLERR, strtok(nullptr, " \n\t\r\f"),false,lmp);
nz = utils::inumeric(FLERR, strtok(nullptr, " \n\t\r\f"),false,lmp);
nucell = utils::inumeric(FLERR, strtok(nullptr, " \n\t\r\f"),false,lmp);
try {
ValueTokenizer values(line);
nx = values.next_int();
ny = values.next_int();
nz = values.next_int();
nucell = values.next_int();
} catch (TokenizerException &e) {
error->all(FLERR, "Incorrect header format: {}", e.what());
}
ntotal = nx*ny*nz;
if (ntotal*nucell != ngroup)
error->all(FLERR,"FFT mesh and number of atoms in group mismatch!");
@ -573,24 +581,29 @@ void FixPhonon::readmap()
if (fgets(line,MAXLINE,fp) == nullptr)
error->all(FLERR,"Error while reading comment of mapping file!");
int ix, iy, iz, iu;
// the remaining lines carry the mapping info
for (int i = 0; i < ngroup; ++i) {
if (fgets(line,MAXLINE,fp) == nullptr) {info = 1; break;}
ix = utils::inumeric(FLERR, strtok(line, " \n\t\r\f"),false,lmp);
iy = utils::inumeric(FLERR, strtok(nullptr, " \n\t\r\f"),false,lmp);
iz = utils::inumeric(FLERR, strtok(nullptr, " \n\t\r\f"),false,lmp);
iu = utils::inumeric(FLERR, strtok(nullptr, " \n\t\r\f"),false,lmp);
itag = utils::inumeric(FLERR, strtok(nullptr, " \n\t\r\f"),false,lmp);
try {
int ix, iy, iz, iu;
// the remaining lines carry the mapping info
for (int i = 0; i < ngroup; ++i) {
if (fgets(line,MAXLINE,fp) == nullptr) {info = 1; break;}
ValueTokenizer values(line);
ix = values.next_int();
iy = values.next_int();
iz = values.next_int();
iu = values.next_int();
itag = values.next_tagint();
// check if index is in correct range
if (ix < 0 || ix >= nx || iy < 0 || iy >= ny ||
iz < 0 || iz >= nz || iu < 0 || iu >= nucell) {info = 2; break;}
// 1 <= itag <= natoms
if (itag < 1 || itag > static_cast<tagint>(atom->natoms)) {info = 3; break;}
idx = ((ix*ny+iy)*nz+iz)*nucell + iu;
tag2surf[itag] = idx;
surf2tag[idx] = itag;
// check if index is in correct range
if (ix < 0 || ix >= nx || iy < 0 || iy >= ny ||
iz < 0 || iz >= nz || iu < 0 || iu >= nucell) {info = 2; break;}
// 1 <= itag <= natoms
if (itag < 1 || itag > atom->map_tag_max) {info = 3; break;}
idx = ((ix*ny+iy)*nz+iz)*nucell + iu;
tag2surf[itag] = idx;
surf2tag[idx] = itag;
}
} catch (TokenizerException &e) {
error->all(FLERR, "Incorrect map file format: {}", e.what());
}
fclose(fp);