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change implementation to be consistent with pair_coeff and remain backward compatible

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This commit is contained in:
Axel Kohlmeyer
2018-10-08 17:23:22 +02:00
parent 8b944e06f0
commit 3c41295e70
2 changed files with 27 additions and 32 deletions
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32
src/compute_pair.cpp
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@ -13,6 +13,7 @@
#include <mpi.h>
#include <cstring>
#include <cctype>
#include "compute_pair.h"
#include "update.h"
#include "force.h"
@ -43,23 +44,24 @@ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) :
int iarg = 4;
nsub = 0;
evalue = NPAIR;
while (iarg < narg) {
if (strcmp(arg[iarg],"evalue") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal compute pair command");
if (strcmp(arg[iarg+1],"epair") == 0) evalue = EPAIR;
else if (strcmp(arg[iarg+1],"evdwl") == 0) evalue = EVDWL;
else if (strcmp(arg[iarg+1],"ecoul") == 0) evalue = ECOUL;
else error->all(FLERR, "Unrecognized energy type");
iarg += 2;
} else if (strcmp(arg[iarg],"nsub") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal compute pair command");
nsub = force->inumeric(FLERR,arg[iarg+1]);
iarg += 2;
} else error->all(FLERR,"Illegal compute pair command");
if (narg > iarg) {
if (isdigit(arg[iarg][0])) {
nsub = force->inumeric(FLERR,arg[iarg]);
++iarg;
if (nsub <= 0)
error->all(FLERR,"Illegal compute pair command");
}
}
if (narg > iarg) {
if (strcmp(arg[iarg],"epair") == 0) evalue = EPAIR;
else if (strcmp(arg[iarg],"evdwl") == 0) evalue = EVDWL;
else if (strcmp(arg[iarg],"ecoul") == 0) evalue = ECOUL;
else error->all(FLERR, "Illegal compute pair command");
++iarg;
}
// check if pair style with and without suffix exists