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add atom_modify map yes, also timers to create_atoms and replicate

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This commit is contained in:
Steve Plimpton
2017-10-05 16:44:24 -06:00
parent f2c1172741
commit 214c0cfb2b
8 changed files with 86 additions and 48 deletions
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5
src/atom.cpp
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@ -453,12 +453,12 @@ void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix)
// if molecular system:
// atom IDs must be defined
// force atom map to be created
// map style may be reset by map_init() and its call to map_style_set()
// map style will be reset to array vs hash to by map_init()
molecular = avec->molecular;
if (molecular && tag_enable == 0)
error->all(FLERR,"Atom IDs must be used for molecular systems");
if (molecular) map_style = 1;
if (molecular) map_style = 3;
}
/* ----------------------------------------------------------------------
@ -593,6 +593,7 @@ void Atom::modify_params(int narg, char **arg)
"Atom_modify map command after simulation box is defined");
if (strcmp(arg[iarg+1],"array") == 0) map_user = 1;
else if (strcmp(arg[iarg+1],"hash") == 0) map_user = 2;
else if (strcmp(arg[iarg+1],"yes") == 0) map_user = 3;
else error->all(FLERR,"Illegal atom_modify command");
map_style = map_user;
iarg += 2;