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Merge branch 'master' into symbolic-atom-constants

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This commit is contained in:
Axel Kohlmeyer
2020-09-15 17:44:31 -04:00
parent 618b08dcfc cebf6d33ba
commit 0f6a34775c
1186 changed files with 8448 additions and 8360 deletions
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22
src/REPLICA/prd.cpp
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@ -117,9 +117,9 @@ void PRD::command(int narg, char **arg)
natoms = atom->natoms;
tagall = NULL;
xall = NULL;
imageall = NULL;
tagall = nullptr;
xall = nullptr;
imageall = nullptr;
if (cmode != SINGLE_PROC_DIRECT) {
memory->create(tagall,natoms,"prd:tagall");
@ -127,8 +127,8 @@ void PRD::command(int narg, char **arg)
memory->create(imageall,natoms,"prd:imageall");
}
counts = NULL;
displacements = NULL;
counts = nullptr;
displacements = nullptr;
if (cmode == MULTI_PROC) {
memory->create(counts,nprocs,"prd:counts");
@ -465,7 +465,7 @@ void PRD::command(int narg, char **arg)
modify->delete_compute("prd_temp");
modify->delete_fix("prd_event");
compute_event->reset_extra_compute_fix(NULL);
compute_event->reset_extra_compute_fix(nullptr);
}
/* ----------------------------------------------------------------------
@ -908,16 +908,16 @@ void PRD::options(int narg, char **arg)
delete [] loop_setting;
delete [] dist_setting;
if (strcmp(arg[iarg+1],"all") == 0) loop_setting = NULL;
else if (strcmp(arg[iarg+1],"local") == 0) loop_setting = NULL;
else if (strcmp(arg[iarg+1],"geom") == 0) loop_setting = NULL;
if (strcmp(arg[iarg+1],"all") == 0) loop_setting = nullptr;
else if (strcmp(arg[iarg+1],"local") == 0) loop_setting = nullptr;
else if (strcmp(arg[iarg+1],"geom") == 0) loop_setting = nullptr;
else error->all(FLERR,"Illegal prd command");
int n = strlen(arg[iarg+1]) + 1;
loop_setting = new char[n];
strcpy(loop_setting,arg[iarg+1]);
if (strcmp(arg[iarg+2],"uniform") == 0) dist_setting = NULL;
else if (strcmp(arg[iarg+2],"gaussian") == 0) dist_setting = NULL;
if (strcmp(arg[iarg+2],"uniform") == 0) dist_setting = nullptr;
else if (strcmp(arg[iarg+2],"gaussian") == 0) dist_setting = nullptr;
else error->all(FLERR,"Illegal prd command");
n = strlen(arg[iarg+2]) + 1;
dist_setting = new char[n];