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Small changes to fix adapt for solid free energies

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9150 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2012-12-12 22:30:41 +00:00
parent 6c074e8c7e
commit dba5a5ad3f
4 changed files with 108 additions and 14 deletions
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20
src/fix_adapt.cpp
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@ -33,7 +33,7 @@ using namespace FixConst;
using namespace MathConst;
enum{PAIR,KSPACE,ATOM};
enum{DIAMETER};
enum{DIAMETER,CHARGE};
/* ---------------------------------------------------------------------- */
@ -71,6 +71,7 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
nadapt = 0;
diamflag = 0;
chgflag = 0;
iarg = 4;
while (iarg < narg) {
@ -110,6 +111,9 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
if (strcmp(arg[iarg+1],"diameter") == 0) {
adapt[nadapt].aparam = DIAMETER;
diamflag = 1;
} else if (strcmp(arg[iarg+1],"charge") == 0) {
adapt[nadapt].aparam = CHARGE;
chgflag = 1;
} else error->all(FLERR,"Illegal fix adapt command");
if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
int n = strlen(&arg[iarg+2][2]) + 1;
@ -229,6 +233,10 @@ void FixAdapt::init()
if (!atom->radius_flag)
error->all(FLERR,"Fix adapt requires atom attribute diameter");
}
if (ad->aparam == CHARGE) {
if (!atom->q_flag)
error->all(FLERR,"Fix adapt requires atom attribute charge");
}
}
}
@ -334,6 +342,16 @@ void FixAdapt::change_settings()
radius[i]*radius[i]*radius[i] * density;
}
}
} else if (ad->aparam == CHARGE) {
double *q = atom->q;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
// cout<<"Fix adapt called now!\n";
// cout<<" Charge of atom: "<<i<<" is: "<<value;
q[i] = value;
}
}
}
}