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replace calls to force->*numeric() with the corresponding utils::*numeric()

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this also removes the now obsolete functions from Force
This commit is contained in:
Axel Kohlmeyer
2020-08-29 19:32:03 -04:00
parent 27b4e93bf5
commit 96d8d12a88
506 changed files with 3042 additions and 3135 deletions
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56
src/fix_restrain.cpp
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@ -83,62 +83,62 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[iarg],"bond") == 0) {
if (iarg+6 > narg) error->all(FLERR,"Illegal fix restrain command");
rstyle[nrestrain] = BOND;
ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]);
ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]);
kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]);
kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]);
deqstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]);
ids[nrestrain][0] = utils::tnumeric(FLERR,arg[iarg+1],false,lmp);
ids[nrestrain][1] = utils::tnumeric(FLERR,arg[iarg+2],false,lmp);
kstart[nrestrain] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
kstop[nrestrain] = utils::numeric(FLERR,arg[iarg+4],false,lmp);
deqstart[nrestrain] = utils::numeric(FLERR,arg[iarg+5],false,lmp);
if (iarg+6 == narg) {
deqstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]);
deqstop[nrestrain] = utils::numeric(FLERR,arg[iarg+5],false,lmp);
iarg += 6;
} else {
deqstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]);
deqstop[nrestrain] = utils::numeric(FLERR,arg[iarg+6],false,lmp);
iarg += 7;
}
} else if (strcmp(arg[iarg],"lbound") == 0) {
if (iarg+6 > narg) error->all(FLERR,"Illegal fix restrain command");
rstyle[nrestrain] = LBOUND;
ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]);
ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]);
kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]);
kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]);
deqstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]);
ids[nrestrain][0] = utils::tnumeric(FLERR,arg[iarg+1],false,lmp);
ids[nrestrain][1] = utils::tnumeric(FLERR,arg[iarg+2],false,lmp);
kstart[nrestrain] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
kstop[nrestrain] = utils::numeric(FLERR,arg[iarg+4],false,lmp);
deqstart[nrestrain] = utils::numeric(FLERR,arg[iarg+5],false,lmp);
if (iarg+6 == narg) {
deqstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]);
deqstop[nrestrain] = utils::numeric(FLERR,arg[iarg+5],false,lmp);
iarg += 6;
} else {
deqstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]);
deqstop[nrestrain] = utils::numeric(FLERR,arg[iarg+6],false,lmp);
iarg += 7;
}
} else if (strcmp(arg[iarg],"angle") == 0) {
if (iarg+7 > narg) error->all(FLERR,"Illegal fix restrain command");
rstyle[nrestrain] = ANGLE;
ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]);
ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]);
ids[nrestrain][2] = force->tnumeric(FLERR,arg[iarg+3]);
kstart[nrestrain] = force->numeric(FLERR,arg[iarg+4]);
kstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]);
target[nrestrain] = force->numeric(FLERR,arg[iarg+6]);
ids[nrestrain][0] = utils::tnumeric(FLERR,arg[iarg+1],false,lmp);
ids[nrestrain][1] = utils::tnumeric(FLERR,arg[iarg+2],false,lmp);
ids[nrestrain][2] = utils::tnumeric(FLERR,arg[iarg+3],false,lmp);
kstart[nrestrain] = utils::numeric(FLERR,arg[iarg+4],false,lmp);
kstop[nrestrain] = utils::numeric(FLERR,arg[iarg+5],false,lmp);
target[nrestrain] = utils::numeric(FLERR,arg[iarg+6],false,lmp);
target[nrestrain] *= MY_PI / 180.0;
iarg += 7;
} else if (strcmp(arg[iarg],"dihedral") == 0) {
if (iarg+8 > narg) error->all(FLERR,"Illegal fix restrain command");
rstyle[nrestrain] = DIHEDRAL;
mult[nrestrain] = 1;
ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]);
ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]);
ids[nrestrain][2] = force->tnumeric(FLERR,arg[iarg+3]);
ids[nrestrain][3] = force->tnumeric(FLERR,arg[iarg+4]);
kstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]);
kstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]);
target[nrestrain] = force->numeric(FLERR,arg[iarg+7]);
ids[nrestrain][0] = utils::tnumeric(FLERR,arg[iarg+1],false,lmp);
ids[nrestrain][1] = utils::tnumeric(FLERR,arg[iarg+2],false,lmp);
ids[nrestrain][2] = utils::tnumeric(FLERR,arg[iarg+3],false,lmp);
ids[nrestrain][3] = utils::tnumeric(FLERR,arg[iarg+4],false,lmp);
kstart[nrestrain] = utils::numeric(FLERR,arg[iarg+5],false,lmp);
kstop[nrestrain] = utils::numeric(FLERR,arg[iarg+6],false,lmp);
target[nrestrain] = utils::numeric(FLERR,arg[iarg+7],false,lmp);
target[nrestrain] *= MY_PI / 180.0;
cos_target[nrestrain] = cos(target[nrestrain]);
sin_target[nrestrain] = sin(target[nrestrain]);
iarg += 8;
if ((iarg < narg) && (strcmp("mult",arg[iarg]) == 0)) {
if (iarg+1 > narg) error->all(FLERR,"Illegal fix restrain command");
mult[nrestrain] = force->inumeric(FLERR,arg[iarg+1]);
mult[nrestrain] = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (mult[nrestrain] < 0)
error->all(FLERR,"Illegal fix restrain command");
iarg += 2;