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This commit is contained in:
Axel Kohlmeyer
2018-03-16 12:28:13 -04:00
parent fc3de22c17
commit ee862d8bf5
243 changed files with 13704 additions and 13704 deletions
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160
src/dump_custom.cpp
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@ -937,16 +937,16 @@ int DumpCustom::count()
nstride = 1;
} else if (thresh_array[ithresh] == DNAME) {
int iwhich,tmp;
int iwhich,tmp;
i = nfield + ithresh;
iwhich = atom->find_custom(id_custom[field2index[i]],tmp);
iwhich = atom->find_custom(id_custom[field2index[i]],tmp);
ptr = atom->dvector[iwhich];
nstride = 1;
} else if (thresh_array[ithresh] == INAME) {
int iwhich,tmp;
int iwhich,tmp;
i = nfield + ithresh;
iwhich = atom->find_custom(id_custom[field2index[i]],tmp);
iwhich = atom->find_custom(id_custom[field2index[i]],tmp);
int *ivector = atom->ivector[iwhich];
for (i = 0; i < nlocal; i++)
@ -960,87 +960,87 @@ int DumpCustom::count()
// copy ptr attribute into thresh_fix if this is first comparison
if (thresh_last[ithresh] < 0) {
lastflag = 0;
value = thresh_value[ithresh];
lastflag = 0;
value = thresh_value[ithresh];
} else {
lastflag = 1;
int ilast = thresh_last[ithresh];
values = thresh_fix[ilast]->vstore;
ptrhold = ptr;
if (thresh_first[ilast]) {
thresh_first[ilast] = 0;
for (i = 0; i < nlocal; i++, ptr += nstride) values[i] = *ptr;
ptr = ptrhold;
}
lastflag = 1;
int ilast = thresh_last[ithresh];
values = thresh_fix[ilast]->vstore;
ptrhold = ptr;
if (thresh_first[ilast]) {
thresh_first[ilast] = 0;
for (i = 0; i < nlocal; i++, ptr += nstride) values[i] = *ptr;
ptr = ptrhold;
}
}
if (thresh_op[ithresh] == LT) {
if (lastflag) {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr >= values[i]) choose[i] = 0;
} else {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr >= value) choose[i] = 0;
}
if (lastflag) {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr >= values[i]) choose[i] = 0;
} else {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr >= value) choose[i] = 0;
}
} else if (thresh_op[ithresh] == LE) {
if (lastflag) {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr > values[i]) choose[i] = 0;
} else {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr > value) choose[i] = 0;
}
if (lastflag) {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr > values[i]) choose[i] = 0;
} else {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr > value) choose[i] = 0;
}
} else if (thresh_op[ithresh] == GT) {
if (lastflag) {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr <= values[i]) choose[i] = 0;
} else {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr <= value) choose[i] = 0;
}
if (lastflag) {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr <= values[i]) choose[i] = 0;
} else {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr <= value) choose[i] = 0;
}
} else if (thresh_op[ithresh] == GE) {
if (lastflag) {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr < values[i]) choose[i] = 0;
} else {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr < value) choose[i] = 0;
}
if (lastflag) {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr < values[i]) choose[i] = 0;
} else {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr < value) choose[i] = 0;
}
} else if (thresh_op[ithresh] == EQ) {
if (lastflag) {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr != values[i]) choose[i] = 0;
} else {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr != value) choose[i] = 0;
}
if (lastflag) {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr != values[i]) choose[i] = 0;
} else {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr != value) choose[i] = 0;
}
} else if (thresh_op[ithresh] == NEQ) {
if (lastflag) {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr == values[i]) choose[i] = 0;
} else {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr == value) choose[i] = 0;
}
if (lastflag) {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr == values[i]) choose[i] = 0;
} else {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && *ptr == value) choose[i] = 0;
}
} else if (thresh_op[ithresh] == XOR) {
if (lastflag) {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && (*ptr == 0.0 && values[i] == 0.0) ||
(*ptr != 0.0 && values[i] != 0.0))
choose[i] = 0;
} else {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && (*ptr == 0.0 && value == 0.0) ||
(*ptr != 0.0 && value != 0.0))
choose[i] = 0;
}
if (lastflag) {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && (*ptr == 0.0 && values[i] == 0.0) ||
(*ptr != 0.0 && values[i] != 0.0))
choose[i] = 0;
} else {
for (i = 0; i < nlocal; i++, ptr += nstride)
if (choose[i] && (*ptr == 0.0 && value == 0.0) ||
(*ptr != 0.0 && value != 0.0))
choose[i] = 0;
}
}
// update values stored in threshfix
if (lastflag) {
ptr = ptrhold;
for (i = 0; i < nlocal; i++, ptr += nstride) values[i] = *ptr;
ptr = ptrhold;
for (i = 0; i < nlocal; i++, ptr += nstride) values[i] = *ptr;
}
}
}
@ -1684,12 +1684,12 @@ int DumpCustom::modify_param(int narg, char **arg)
thresh_op = NULL;
thresh_value = NULL;
thresh_last = NULL;
for (int i = 0; i < nthreshlast; i++) {
modify->delete_fix(thresh_fixID[i]);
delete [] thresh_fixID[i];
}
thresh_fix = NULL;
thresh_fixID = NULL;
for (int i = 0; i < nthreshlast; i++) {
modify->delete_fix(thresh_fixID[i]);
delete [] thresh_fixID[i];
}
thresh_fix = NULL;
thresh_fixID = NULL;
thresh_first = NULL;
}
nthresh = nthreshlast = 0;
@ -1950,11 +1950,11 @@ int DumpCustom::modify_param(int narg, char **arg)
thresh_last[nthresh] = -1;
} else {
thresh_fix = (FixStore **)
memory->srealloc(thresh_fix,(nthreshlast+1)*sizeof(FixStore *),
"dump:thresh_fix");
memory->srealloc(thresh_fix,(nthreshlast+1)*sizeof(FixStore *),
"dump:thresh_fix");
thresh_fixID = (char **)
memory->srealloc(thresh_fixID,(nthreshlast+1)*sizeof(char *),
"dump:thresh_fixID");
memory->srealloc(thresh_fixID,(nthreshlast+1)*sizeof(char *),
"dump:thresh_fixID");
memory->grow(thresh_first,(nthreshlast+1),"dump:thresh_first");
int n = strlen(id) + strlen("_DUMP_STORE") + 8;