ICODE-ADC/lammps
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code cleanup

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This commit is contained in:
Steve Plimpton
2023-09-02 18:45:37 -06:00
parent 8c3ab47fd6
commit 57f6526e53
6 changed files with 59 additions and 79 deletions
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31
src/read_data.cpp
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@ -480,7 +480,7 @@ void ReadData::command(int narg, char **arg)
ellipsoidflag = lineflag = triflag = bodyflag = 0;
xloxhi_flag = yloyhi_flag = zlozhi_flag = tilt_flag = 0;
avec_flag = bvec_flag = cvec_flag = 0;
avec_flag = bvec_flag = cvec_flag = gtri_origin_flag = 0;
// values in this data file
@ -495,7 +495,7 @@ void ReadData::command(int narg, char **arg)
bvec[0] = bvec[1] = bvec[2] = 0.0;
cvec[0] = cvec[1] = cvec[2] = 0.0;
avec[0] = bvec[1] = cvec[2] = 1.0;
tri_origin[0] = tri_origin[1] = tri_origin[2] = 0.0;
gtri_origin[0] = gtri_origin[1] = gtri_origin[2] = 0.0;
keyword[0] = '\0';
@ -518,7 +518,7 @@ void ReadData::command(int narg, char **arg)
// check if simulation box specified consistently
if (!avec_flag && !bvec_flag && !cvec_flag) {
if (!avec_flag && !bvec_flag && !cvec_flag && !gtri_origin_flag) {
triclinic = triclinic_general = 0;
if (tilt_flag) triclinic = 1;
} else {
@ -579,11 +579,11 @@ void ReadData::command(int narg, char **arg)
}
// general triclinic box
// set_general_triclinic() converts
// ABC edge vectors + origin to restricted triclinic
// setup_general_triclinic() converts
// ABC edge vectors + gtri_origin to restricted triclinic
} else if (triclinic_general) {
domain->set_general_triclinic(avec,bvec,cvec,tri_origin);
domain->setup_general_triclinic(avec,bvec,cvec,gtri_origin);
}
}
@ -609,8 +609,8 @@ void ReadData::command(int narg, char **arg)
errflag = 1;
if (cvec[0] != domain->cvec[0] || cvec[1] != domain->cvec[1] || cvec[2] != domain->cvec[2])
errflag = 1;
if (tri_origin[0] != domain->tri_origin[0] || tri_origin[1] != domain->tri_origin[1] ||
tri_origin[2] != domain->tri_origin[2])
if (gtri_origin[0] != domain->gtri_origin[0] || gtri_origin[1] != domain->gtri_origin[1] ||
gtri_origin[2] != domain->gtri_origin[2])
errflag = 1;
if (errflag)
error->all(FLERR,"Read_data subsequent file ABC vectors must be same as first file");
@ -1414,26 +1414,29 @@ void ReadData::header(int firstpass)
xz = utils::numeric(FLERR, words[1], false, lmp);
yz = utils::numeric(FLERR, words[2], false, lmp);
} else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\avec\\s")) {
} else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\avec\\s")) {
avec_flag = 1;
avec[0] = utils::numeric(FLERR, words[0], false, lmp);
avec[1] = utils::numeric(FLERR, words[1], false, lmp);
avec[2] = utils::numeric(FLERR, words[2], false, lmp);
tri_origin[0] = utils::numeric(FLERR, words[3], false, lmp);
} else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\bvec\\s")) {
} else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\bvec\\s")) {
bvec_flag = 1;
bvec[0] = utils::numeric(FLERR, words[0], false, lmp);
bvec[1] = utils::numeric(FLERR, words[1], false, lmp);
bvec[2] = utils::numeric(FLERR, words[2], false, lmp);
tri_origin[1] = utils::numeric(FLERR, words[3], false, lmp);
} else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\f+\\s+\\cvec\\s")) {
} else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\cvec\\s")) {
cvec_flag = 1;
cvec[0] = utils::numeric(FLERR, words[0], false, lmp);
cvec[1] = utils::numeric(FLERR, words[1], false, lmp);
cvec[2] = utils::numeric(FLERR, words[2], false, lmp);
tri_origin[2] = utils::numeric(FLERR, words[3], false, lmp);
} else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+\\gtri\\s+origin\\s")) {
gtri_origin_flag = 1;
gtri_origin[0] = utils::numeric(FLERR, words[0], false, lmp);
gtri_origin[1] = utils::numeric(FLERR, words[1], false, lmp);
gtri_origin[2] = utils::numeric(FLERR, words[2], false, lmp);
} else
break;