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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12310 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-08-14 16:30:03 +00:00
parent 405a2fd487
commit 0f6eb0877e
59 changed files with 9668 additions and 304 deletions
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74
src/modify.cpp
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@ -31,7 +31,7 @@ using namespace FixConst;
#define DELTA 4
#define BIG 1.0e20
#define NEXCEPT 4 // change when add to exceptions in add_fix()
#define NEXCEPT 5 // change when add to exceptions in add_fix()
/* ---------------------------------------------------------------------- */
@ -649,7 +649,7 @@ int Modify::min_reset_ref()
add a new fix or replace one with same ID
------------------------------------------------------------------------- */
void Modify::add_fix(int narg, char **arg, char *suffix)
void Modify::add_fix(int narg, char **arg, int trysuffix)
{
if (narg < 3) error->all(FLERR,"Illegal fix command");
@ -658,9 +658,10 @@ void Modify::add_fix(int narg, char **arg, char *suffix)
// but can't think of better way
// too late if instantiate fix, then check flag set in fix constructor,
// since some fixes access domain settings in their constructor
// change NEXCEPT above when add new fix to this list
// MUST change NEXCEPT above when add new fix to this list
const char *exceptions[NEXCEPT] = {"GPU","OMP","property/atom","cmap"};
const char *exceptions[NEXCEPT] =
{"GPU","OMP","Intel","property/atom","cmap"};
if (domain->box_exist == 0) {
int m;
@ -694,12 +695,27 @@ void Modify::add_fix(int narg, char **arg, char *suffix)
if (ifix < nfix) {
newflag = 0;
if (strcmp(arg[2],fix[ifix]->style) != 0)
error->all(FLERR,"Replacing a fix, but new style != old style");
int match = 0;
if (strcmp(arg[2],fix[ifix]->style) == 0) match = 1;
if (!match && trysuffix && lmp->suffix_enable) {
char estyle[256];
if (lmp->suffix) {
sprintf(estyle,"%s/%s",arg[2],lmp->suffix);
if (strcmp(estyle,fix[ifix]->style) == 0) match = 1;
}
if (lmp->suffix2) {
sprintf(estyle,"%s/%s",arg[2],lmp->suffix2);
if (strcmp(estyle,fix[ifix]->style) == 0) match = 1;
}
}
if (!match) error->all(FLERR,"Replacing a fix, but new style != old style");
if (fix[ifix]->igroup != igroup && comm->me == 0)
error->warning(FLERR,"Replacing a fix, but new group != old group");
delete fix[ifix];
fix[ifix] = NULL;
} else {
newflag = 1;
if (nfix == maxfix) {
@ -714,12 +730,22 @@ void Modify::add_fix(int narg, char **arg, char *suffix)
fix[ifix] = NULL;
if (suffix && lmp->suffix_enable) {
char estyle[256];
sprintf(estyle,"%s/%s",arg[2],suffix);
if (fix_map->find(estyle) != fix_map->end()) {
FixCreator fix_creator = (*fix_map)[estyle];
fix[ifix] = fix_creator(lmp,narg,arg);
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
char estyle[256];
sprintf(estyle,"%s/%s",arg[2],lmp->suffix);
if (fix_map->find(estyle) != fix_map->end()) {
FixCreator fix_creator = (*fix_map)[estyle];
fix[ifix] = fix_creator(lmp,narg,arg);
}
}
if (fix[ifix] == NULL && lmp->suffix2) {
char estyle[256];
sprintf(estyle,"%s/%s",arg[2],lmp->suffix2);
if (fix_map->find(estyle) != fix_map->end()) {
FixCreator fix_creator = (*fix_map)[estyle];
fix[ifix] = fix_creator(lmp,narg,arg);
}
}
}
@ -838,7 +864,7 @@ int Modify::find_fix(const char *id)
add a new compute
------------------------------------------------------------------------- */
void Modify::add_compute(int narg, char **arg, char *suffix)
void Modify::add_compute(int narg, char **arg, int trysuffix)
{
if (narg < 3) error->all(FLERR,"Illegal compute command");
@ -861,12 +887,22 @@ void Modify::add_compute(int narg, char **arg, char *suffix)
compute[ncompute] = NULL;
if (suffix && lmp->suffix_enable) {
char estyle[256];
sprintf(estyle,"%s/%s",arg[2],suffix);
if (compute_map->find(estyle) != compute_map->end()) {
ComputeCreator compute_creator = (*compute_map)[estyle];
compute[ncompute] = compute_creator(lmp,narg,arg);
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
char estyle[256];
sprintf(estyle,"%s/%s",arg[2],lmp->suffix);
if (compute_map->find(estyle) != compute_map->end()) {
ComputeCreator compute_creator = (*compute_map)[estyle];
compute[ncompute] = compute_creator(lmp,narg,arg);
}
}
if (compute[ncompute] == NULL && lmp->suffix2) {
char estyle[256];
sprintf(estyle,"%s/%s",arg[2],lmp->suffix2);
if (compute_map->find(estyle) != compute_map->end()) {
ComputeCreator compute_creator = (*compute_map)[estyle];
compute[ncompute] = compute_creator(lmp,narg,arg);
}
}
}