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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14655 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-02-17 15:56:48 +00:00
parent b7e4a33bab
commit e4ea9c0658
12 changed files with 79 additions and 49 deletions
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33
src/fix_adapt.cpp
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@ -89,6 +89,7 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
strcpy(adapt[nadapt].pstyle,arg[iarg+1]);
n = strlen(arg[iarg+2]) + 1;
adapt[nadapt].pparam = new char[n];
adapt[nadapt].pair = NULL;
strcpy(adapt[nadapt].pparam,arg[iarg+2]);
force->bounds(arg[iarg+3],atom->ntypes,
adapt[nadapt].ilo,adapt[nadapt].ihi);
@ -294,7 +295,7 @@ void FixAdapt::init()
if (ad->which == PAIR) {
anypair = 1;
Pair *pair = NULL;
ad->pair = NULL;
// if ad->pstyle has trailing sub-style annotation ":N",
// strip it for pstyle arg to pair_match() and set nsub = N
@ -317,23 +318,25 @@ void FixAdapt::init()
strcpy(psuffix,pstyle);
strcat(psuffix,"/");
strcat(psuffix,lmp->suffix);
pair = force->pair_match(psuffix,1,nsub);
ad->pair = force->pair_match(psuffix,1,nsub);
delete[] psuffix;
}
if (pair == NULL) pair = force->pair_match(pstyle,1,nsub);
if (pair == NULL) error->all(FLERR,"Fix adapt pair style does not exist");
void *ptr = pair->extract(ad->pparam,ad->pdim);
if (ad->pair == NULL) ad->pair = force->pair_match(pstyle,1,nsub);
if (ad->pair == NULL) error->all(FLERR,"Fix adapt pair style does not exist");
void *ptr = ad->pair->extract(ad->pparam,ad->pdim);
if (ptr == NULL)
error->all(FLERR,"Fix adapt pair style param not supported");
ad->pdim = 2;
if (ad->pdim == 0) ad->scalar = (double *) ptr;
if (ad->pdim == 2) ad->array = (double **) ptr;
// for pair styles only parameters that are 2-d arrays in atom types are supported
if (ad->pdim != 2)
error->all(FLERR,"Fix adapt pair style param is not compatible");
else ad->array = (double **) ptr;
// if pair hybrid, test that ilo,ihi,jlo,jhi are valid for sub-style
if (ad->pdim == 2 && (strcmp(force->pair_style,"hybrid") == 0 ||
strcmp(force->pair_style,"hybrid/overlay") == 0)) {
if (strcmp(force->pair_style,"hybrid") == 0 ||
strcmp(force->pair_style,"hybrid/overlay") == 0) {
PairHybrid *pair = (PairHybrid *) force->pair;
for (i = ad->ilo; i <= ad->ihi; i++)
for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
@ -515,8 +518,14 @@ void FixAdapt::change_settings()
// re-initialize pair styles if any PAIR settings were changed
// this resets other coeffs that may depend on changed values,
// and also offset and tail corrections
if (anypair) force->pair->reinit();
if (anypair) {
for (int m = 0; m < nadapt; m++) {
Adapt *ad = &adapt[m];
if (ad->which == PAIR) {
ad->pair->reinit();
}
}
}
// reset KSpace charges if charges have changed