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simplify creation and lookup of fix store instances

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This commit is contained in:
Axel Kohlmeyer
2022-04-19 16:48:14 -04:00
parent 66f5cbb070
commit a2a6437575
1 changed files with 26 additions and 56 deletions
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82
src/AMOEBA/pair_amoeba.cpp
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@ -736,21 +736,14 @@ void PairAmoeba::init_style()
// create a new fix STORE style for each atom's pole vector
// id = "AMOEBA_pole", fix group = all
if (first_flag) {
int n = strlen("AMOEBA_pole") + 1;
id_pole = new char[n];
strcpy(id_pole,"AMOEBA_pole");
// TODO: shouldn't there be an instance_me added to the identifier
// in case there would be multiple pair style instances in a hybrid pair style?
char **newarg = new char*[6];
newarg[0] = id_pole;
newarg[1] = group->names[0];
newarg[2] = (char *) "STORE";
newarg[3] = (char *) "peratom";
newarg[4] = (char *) "1";
newarg[5] = (char *) "13";
modify->add_fix(6,newarg);
fixpole = (FixStore *) modify->fix[modify->nfix-1];
delete [] newarg;
Fix *myfix;
if (first_flag) {
id_pole = utils::strdup("AMOEBA_pole");
myfix = modify->add_fix(fmt::format("{} {} STORE peratom 1 13",id_pole,group->names[0]));
fixpole = dynamic_cast<FixStore *>(myfix);
}
// creation of per-atom storage
@ -760,40 +753,15 @@ void PairAmoeba::init_style()
// only if using preconditioner
if (first_flag && use_pred) {
char ualt[8];
sprintf(ualt,"%d",maxualt);
id_udalt = utils::strdup("AMOEBA_udalt");
myfix = modify->add_fix(fmt::format("{} {} STORE peratom 1 {} 3",
id_udalt, group->names[0], maxualt));
fixudalt = dynamic_cast<FixStore *>(myfix);
int n = strlen("AMOEBA_udalt") + 1;
id_udalt = new char[n];
strcpy(id_udalt,"AMOEBA_udalt");
char **newarg = new char*[7];
newarg[0] = id_udalt;
newarg[1] = group->names[0];
newarg[2] = (char *) "STORE";
newarg[3] = (char *) "peratom";
newarg[4] = (char *) "1";
newarg[5] = ualt;
newarg[6] = (char *) "3";
modify->add_fix(7,newarg);
fixudalt = (FixStore *) modify->fix[modify->nfix-1];
delete [] newarg;
n = strlen("AMOEBA_upalt") + 1;
id_upalt = new char[n];
strcpy(id_udalt,"AMOEBA_upalt");
newarg = new char*[7];
newarg[0] = id_upalt;
newarg[1] = group->names[0];
newarg[2] = (char *) "STORE";
newarg[3] = (char *) "peratom";
newarg[4] = (char *) "1";
newarg[5] = ualt;
newarg[6] = (char *) "3";
modify->add_fix(7,newarg);
fixupalt = (FixStore *) modify->fix[modify->nfix-1];
delete [] newarg;
id_upalt = utils::strdup("AMOEBA_upalt");
myfix = modify->add_fix(fmt::format("{} {} STORE peratom 1 {} 3",
id_upalt, group->names[0], maxualt));
fixupalt = dynamic_cast<FixStore *>(myfix);
}
// create pages for storing pairwise data:
@ -904,18 +872,20 @@ void PairAmoeba::init_style()
// check for fixes which store persistent per-atom properties
if (id_pole) {
int ifix = modify->find_fix(id_pole);
if (ifix < 0) error->all(FLERR,"Could not find pair amoeba fix ID");
fixpole = (FixStore *) modify->fix[ifix];
myfix = modify->get_fix_by_id(id_pole);
if (!myfix) error->all(FLERR,"Could not find internal pair amoeba fix STORE id {}", id_pole);
fixpole = dynamic_cast<FixStore *>(myfix);
}
if (id_udalt) {
int ifix = modify->find_fix(id_udalt);
if (ifix < 0) error->all(FLERR,"Could not find pair amoeba fix ID");
fixudalt = (FixStore *) modify->fix[ifix];
ifix = modify->find_fix(id_upalt);
if (ifix < 0) error->all(FLERR,"Could not find pair amoeba fix ID");
fixupalt = (FixStore *) modify->fix[ifix];
myfix = modify->get_fix_by_id(id_udalt);
if (!myfix) error->all(FLERR,"Could not find internal pair amoeba fix STORE id {}", id_udalt);
fixudalt = dynamic_cast<FixStore *>(myfix);
myfix = modify->get_fix_by_id(id_upalt);
if (!myfix) error->all(FLERR,"Could not find internal pair amoeba fix STORE id {}", id_upalt);
fixupalt = dynamic_cast<FixStore *>(myfix);
}
// assign hydrogen neighbors (redID) to each owned atom