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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9875 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-05-13 14:12:27 +00:00
parent 65ddcdb8e1
commit a4fe6a321e
1 changed files with 60 additions and 25 deletions
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85
src/USER-MISC/fix_smd.cpp
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@ -226,22 +226,36 @@ void FixSMD::smd_tether()
int *mask = atom->mask;
int *type = atom->type;
double *mass = atom->mass;
double *rmass = atom->rmass;
double massfrac;
int nlocal = atom->nlocal;
ftotal[0] = ftotal[1] = ftotal[2] = 0.0;
force_flag = 0;
double massfrac;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
massfrac = mass[type[i]]/masstotal;
f[i][0] -= fx*massfrac;
f[i][1] -= fy*massfrac;
f[i][2] -= fz*massfrac;
ftotal[0] -= fx*massfrac;
ftotal[1] -= fy*massfrac;
ftotal[2] -= fz*massfrac;
}
if (rmass) {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
massfrac = rmass[i]/masstotal;
f[i][0] -= fx*massfrac;
f[i][1] -= fy*massfrac;
f[i][2] -= fz*massfrac;
ftotal[0] -= fx*massfrac;
ftotal[1] -= fy*massfrac;
ftotal[2] -= fz*massfrac;
}
} else {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
massfrac = mass[type[i]]/masstotal;
f[i][0] -= fx*massfrac;
f[i][1] -= fy*massfrac;
f[i][2] -= fz*massfrac;
ftotal[0] -= fx*massfrac;
ftotal[1] -= fy*massfrac;
ftotal[2] -= fz*massfrac;
}
}
}
/* ---------------------------------------------------------------------- */
@ -314,27 +328,48 @@ void FixSMD::smd_couple()
int *mask = atom->mask;
int *type = atom->type;
double *mass = atom->mass;
double *rmass = atom->rmass;
int nlocal = atom->nlocal;
ftotal[0] = ftotal[1] = ftotal[2] = 0.0;
force_flag = 0;
double massfrac;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
massfrac = mass[type[i]]/masstotal;
f[i][0] += fx*massfrac;
f[i][1] += fy*massfrac;
f[i][2] += fz*massfrac;
ftotal[0] += fx*massfrac;
ftotal[1] += fy*massfrac;
ftotal[2] += fz*massfrac;
if (rmass) {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
massfrac = rmass[i]/masstotal;
f[i][0] += fx*massfrac;
f[i][1] += fy*massfrac;
f[i][2] += fz*massfrac;
ftotal[0] += fx*massfrac;
ftotal[1] += fy*massfrac;
ftotal[2] += fz*massfrac;
}
if (mask[i] & group2bit) {
massfrac = rmass[i]/masstotal2;
f[i][0] -= fx*massfrac;
f[i][1] -= fy*massfrac;
f[i][2] -= fz*massfrac;
}
}
if (mask[i] & group2bit) {
massfrac = mass[type[i]]/masstotal2;
f[i][0] -= fx*massfrac;
f[i][1] -= fy*massfrac;
f[i][2] -= fz*massfrac;
} else {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
massfrac = mass[type[i]]/masstotal;
f[i][0] += fx*massfrac;
f[i][1] += fy*massfrac;
f[i][2] += fz*massfrac;
ftotal[0] += fx*massfrac;
ftotal[1] += fy*massfrac;
ftotal[2] += fz*massfrac;
}
if (mask[i] & group2bit) {
massfrac = mass[type[i]]/masstotal2;
f[i][0] -= fx*massfrac;
f[i][1] -= fy*massfrac;
f[i][2] -= fz*massfrac;
}
}
}
}