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Merge branch 'develop' into general-triclinic

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This commit is contained in:
Axel Kohlmeyer
2024-03-08 21:32:01 -05:00
parent 835b65b644 bd99c2d661
commit 01d412bdbf
444 changed files with 10212 additions and 3787 deletions
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52
src/dump_custom.cpp
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@ -41,7 +41,7 @@ enum{ID,MOL,PROC,PROCP1,TYPE,ELEMENT,MASS,
XSU,YSU,ZSU,XSUTRI,YSUTRI,ZSUTRI,
IX,IY,IZ,
VX,VY,VZ,FX,FY,FZ,
Q,MUX,MUY,MUZ,MU,RADIUS,DIAMETER,HEATFLOW,TEMPERATURE,
Q,MUX,MUY,MUZ,MU,RADIUS,DIAMETER,
OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ,
TQX,TQY,TQZ,
COMPUTE,FIX,VARIABLE,IVEC,DVEC,IARRAY,DARRAY};
@ -983,18 +983,6 @@ int DumpCustom::count()
for (i = 0; i < nlocal; i++) dchoose[i] = 2.0*radius[i];
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == HEATFLOW) {
if (!atom->heatflow_flag)
error->all(FLERR,
"Threshold for an atom property that isn't allocated");
ptr = atom->heatflow;
nstride = 1;
} else if (thresh_array[ithresh] == TEMPERATURE) {
if (!atom->temperature_flag)
error->all(FLERR,
"Threshold for an atom property that isn't allocated");
ptr = atom->temperature;
nstride = 1;
} else if (thresh_array[ithresh] == OMEGAX) {
if (!atom->omega_flag)
error->all(FLERR,
@ -1466,18 +1454,6 @@ int DumpCustom::parse_fields(int narg, char **arg)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[iarg] = &DumpCustom::pack_diameter;
vtype[iarg] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"heatflow") == 0) {
if (!atom->heatflow_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[iarg] = &DumpCustom::pack_heatflow;
vtype[iarg] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"temperature") == 0) {
if (!atom->temperature_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
pack_choice[iarg] = &DumpCustom::pack_temperature;
vtype[iarg] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"omegax") == 0) {
if (!atom->omega_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
@ -1975,8 +1951,6 @@ int DumpCustom::modify_param(int narg, char **arg)
else if (strcmp(arg[1],"radius") == 0) thresh_array[nthresh] = RADIUS;
else if (strcmp(arg[1],"diameter") == 0) thresh_array[nthresh] = DIAMETER;
else if (strcmp(arg[1],"heatflow") == 0) thresh_array[nthresh] = HEATFLOW;
else if (strcmp(arg[1],"temperature") == 0) thresh_array[nthresh] = TEMPERATURE;
else if (strcmp(arg[1],"omegax") == 0) thresh_array[nthresh] = OMEGAX;
else if (strcmp(arg[1],"omegay") == 0) thresh_array[nthresh] = OMEGAY;
else if (strcmp(arg[1],"omegaz") == 0) thresh_array[nthresh] = OMEGAZ;
@ -3137,30 +3111,6 @@ void DumpCustom::pack_diameter(int n)
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_heatflow(int n)
{
double *heatflow = atom->heatflow;
for (int i = 0; i < nchoose; i++) {
buf[n] = heatflow[clist[i]];
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_temperature(int n)
{
double *temperature = atom->temperature;
for (int i = 0; i < nchoose; i++) {
buf[n] = temperature[clist[i]];
n += size_one;
}
}
/* ---------------------------------------------------------------------- */
void DumpCustom::pack_omegax(int n)
{
double **omega = atom->omega;