ICODE-ADC/lammps
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apply utils::logical() to more commands

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This commit is contained in:
Axel Kohlmeyer
2021-09-20 22:44:42 -04:00
parent 6adac6b637
commit 41a3eccd1c
39 changed files with 210 additions and 410 deletions
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47
src/compute_orientorder_atom.cpp
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@ -83,53 +83,41 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
int iarg = 3;
while (iarg < narg) {
if (strcmp(arg[iarg],"nnn") == 0) {
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute orientorder/atom command");
if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
if (strcmp(arg[iarg+1],"NULL") == 0) {
nnn = 0;
} else {
nnn = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (nnn <= 0)
error->all(FLERR,"Illegal compute orientorder/atom command");
if (nnn <= 0) error->all(FLERR,"Illegal compute orientorder/atom command");
}
iarg += 2;
} else if (strcmp(arg[iarg],"degrees") == 0) {
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute orientorder/atom command");
if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
nqlist = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (nqlist <= 0)
error->all(FLERR,"Illegal compute orientorder/atom command");
if (nqlist <= 0) error->all(FLERR,"Illegal compute orientorder/atom command");
memory->destroy(qlist);
memory->create(qlist,nqlist,"orientorder/atom:qlist");
iarg += 2;
if (iarg+nqlist > narg)
error->all(FLERR,"Illegal compute orientorder/atom command");
if (iarg+nqlist > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
qmax = 0;
for (int il = 0; il < nqlist; il++) {
qlist[il] = utils::numeric(FLERR,arg[iarg+il],false,lmp);
if (qlist[il] < 0)
error->all(FLERR,"Illegal compute orientorder/atom command");
if (qlist[il] < 0) error->all(FLERR,"Illegal compute orientorder/atom command");
if (qlist[il] > qmax) qmax = qlist[il];
}
iarg += nqlist;
} else if (strcmp(arg[iarg],"wl") == 0) {
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute orientorder/atom command");
if (strcmp(arg[iarg+1],"yes") == 0) wlflag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) wlflag = 0;
else error->all(FLERR,"Illegal compute orientorder/atom command");
wlflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"wl/hat") == 0) {
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute orientorder/atom command");
if (strcmp(arg[iarg+1],"yes") == 0) wlhatflag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) wlhatflag = 0;
else error->all(FLERR,"Illegal compute orientorder/atom command");
if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
wlhatflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"components") == 0) {
qlcompflag = 1;
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute orientorder/atom command");
if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
qlcomp = utils::numeric(FLERR,arg[iarg+1],false,lmp);
iqlcomp = -1;
for (int il = 0; il < nqlist; il++)
@ -137,23 +125,18 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
iqlcomp = il;
break;
}
if (iqlcomp == -1)
error->all(FLERR,"Illegal compute orientorder/atom command");
if (iqlcomp == -1) error->all(FLERR,"Illegal compute orientorder/atom command");
iarg += 2;
} else if (strcmp(arg[iarg],"cutoff") == 0) {
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute orientorder/atom command");
if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
double cutoff = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (cutoff <= 0.0)
error->all(FLERR,"Illegal compute orientorder/atom command");
if (cutoff <= 0.0) error->all(FLERR,"Illegal compute orientorder/atom command");
cutsq = cutoff*cutoff;
iarg += 2;
} else if (strcmp(arg[iarg],"chunksize") == 0) {
if (iarg+2 > narg)
error->all(FLERR,"Illegal compute orientorder/atom command");
if (iarg+2 > narg) error->all(FLERR,"Illegal compute orientorder/atom command");
chunksize = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (chunksize <= 0)
error->all(FLERR,"Illegal compute orientorder/atom command");
if (chunksize <= 0) error->all(FLERR,"Illegal compute orientorder/atom command");
iarg += 2;
} else error->all(FLERR,"Illegal compute orientorder/atom command");
}