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Extend compute pair to handle multiple instances of a given pair style

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This commit is contained in:
mkanski
2018-10-05 20:34:12 +02:00
parent cdea8968c2
commit 1e9778b81e
3 changed files with 47 additions and 20 deletions
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32
src/compute_pair.cpp
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@ -29,7 +29,7 @@ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg),
pstyle(NULL), pair(NULL), one(NULL)
{
if (narg < 4 || narg > 5) error->all(FLERR,"Illegal compute pair command");
if (narg < 4) error->all(FLERR,"Illegal compute pair command");
scalar_flag = 1;
extscalar = 1;
@ -41,19 +41,33 @@ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) :
pstyle = new char[n];
strcpy(pstyle,arg[3]);
if (narg == 5) {
if (strcmp(arg[4],"epair") == 0) evalue = EPAIR;
if (strcmp(arg[4],"evdwl") == 0) evalue = EVDWL;
if (strcmp(arg[4],"ecoul") == 0) evalue = ECOUL;
} else evalue = EPAIR;
int iarg = 4;
nsub = 0;
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");
}
// check if pair style with and without suffix exists
pair = force->pair_match(pstyle,1);
pair = force->pair_match(pstyle,1,nsub);
if (!pair && lmp->suffix) {
strcat(pstyle,"/");
strcat(pstyle,lmp->suffix);
pair = force->pair_match(pstyle,1);
pair = force->pair_match(pstyle,1,nsub);
}
if (!pair)
@ -84,7 +98,7 @@ void ComputePair::init()
{
// recheck for pair style in case it has been deleted
pair = force->pair_match(pstyle,1);
pair = force->pair_match(pstyle,1,nsub);
if (!pair)
error->all(FLERR,"Unrecognized pair style in compute pair command");
}