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patch 11Apr17

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This commit is contained in:
Steve Plimpton
2017-04-11 09:00:37 -06:00
parent 49dd9449b8
commit 4da8c1c4e2
12 changed files with 57 additions and 456 deletions
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14
src/fix_adapt.cpp
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@ -186,10 +186,10 @@ nadapt(0), id_fix_diam(NULL), id_fix_chg(NULL), adapt(NULL)
memory->create(adapt[m].array_orig,n+1,n+1,"adapt:array_orig");
// allocate bond style arrays:
n = atom->nbondtypes;
for (int m = 0; m < nadapt; ++m)
if (adapt[m].which == BOND)
// For now just use same storage and fake it to be one-dimensional:
memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig");
}
@ -389,7 +389,6 @@ void FixAdapt::init()
} else if (ad->which == BOND){
ad->bond = NULL;
anybond = 1;
// Use same routines from pair to strip any suffices:
int n = strlen(ad->bstyle) + 1;
char *bstyle = new char[n];
@ -404,7 +403,6 @@ void FixAdapt::init()
ad->bond = force->bond_match(bsuffix);
delete [] bsuffix;
}
// If not set grab regular one instead:
if (ad->bond == NULL) ad->bond = force->bond_match(bstyle);
if (ad->bond == NULL )
error->all(FLERR,"Fix adapt bond style does not exist");
@ -414,7 +412,7 @@ void FixAdapt::init()
if (ptr == NULL)
error->all(FLERR,"Fix adapt bond style param not supported");
// For bond styles you should use a vector
// for bond styles, use a vector
if (ad->bdim == 1) ad->vector = (double *) ptr;
@ -449,10 +447,10 @@ void FixAdapt::init()
for (i = ad->ilo; i <= ad->ihi; i++)
for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
ad->array_orig[i][j] = ad->array[i][j];
}else if (ad->which == PAIR && ad->pdim == 0){
} else if (ad->which == PAIR && ad->pdim == 0){
ad->scalar_orig = *ad->scalar;
}else if (ad->which == BOND && ad->bdim == 1){
} else if (ad->which == BOND && ad->bdim == 1){
for (i = ad->ilo; i <= ad->ihi; ++i )
ad->vector_orig[i] = ad->vector[i];
}
@ -612,8 +610,10 @@ void FixAdapt::change_settings()
modify->addstep_compute(update->ntimestep + nevery);
// re-initialize pair styles if any PAIR settings were changed
// ditto for bond styles if any BOND setitings were changes
// this resets other coeffs that may depend on changed values,
// and also offset and tail corrections
// and also offset and tail corrections
if (anypair) {
for (int m = 0; m < nadapt; m++) {
Adapt *ad = &adapt[m];