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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4297 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-06-18 16:33:00 +00:00
parent c3414bf5f6
commit 7e402f3871
6 changed files with 69 additions and 62 deletions
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30
src/fix_adapt.cpp
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@ -11,6 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "math.h"
#include "string.h"
#include "stdlib.h"
#include "fix_adapt.h"
@ -148,14 +149,17 @@ void FixAdapt::init()
error->all("Fix adapt pair style does not exist");
pairindex[m] =
pairptr[m]->pre_adapt(param[m],ilo[m],ihi[m],jlo[m],jhi[m]);
if (pairindex[m] < 0)
error->all("Fix adapt pair style is not compatible");
if (pairindex[m] == -1)
error->all("Fix adapt pair parameter is not recognized");
if (pairindex[m] == -2)
error->all("Fix adapt pair types are not valid");
} else if (which[m] == ATOM) {
if (strcmp(param[m],"diameter") == 0) {
awhich[m] = DIAMETER;
if (!atom->radius_flag)
error->all("Fix adapt requires atom attribute radius");
} else error->all("Invalid fix adapt atom attribute");
} else error->all("Fix adapt atom attribute is not recognized");
}
ivar[m] = input->variable->find(var[m]);
@ -182,14 +186,26 @@ void FixAdapt::pre_force(int vflag)
pairptr[m]->adapt(pairindex[m],ilo[m],ihi[m],jlo[m],jhi[m],value);
else if (which[m] == ATOM) {
double *radius = atom->radius;
int *mask = atom->mask;
int nlocal = atom->nlocal;
// set radius from diameter
// set rmass if both rmass and density are defined
if (awhich[m] == DIAMETER) {
int mflag = 0;
if (atom->rmass_flag && atom->density_flag) mflag = 1;
double PI = 4.0*atan(1.0);
double *radius = atom->radius;
double *rmass = atom->rmass;
double *density = atom->density;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
if (mask[i] & groupbit) {
radius[i] = 0.5*value;
rmass[i] = 4.0*PI/3.0 * radius[i]*radius[i]*radius[i] * density[i];
}
}
}
}