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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3419 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-11-17 21:18:23 +00:00
parent 7fc817dc15
commit 4790c5402e
13 changed files with 218 additions and 160 deletions
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34
src/fix_nvt_sphere.cpp
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@ -125,9 +125,13 @@ void FixNVTSphere::initial_integrate(int vflag)
double dtfrotate = dtf / INERTIA;
// update v,x,omega for all particles
// update v,x,omega of atoms in group
// d_omega/dt = torque / inertia
// 8 cases depending on radius vs shape, rmass vs mass, bias vs nobias
// for BIAS:
// calculate temperature since some computes require temp
// computed on current nlocal atoms to remove bias
// OK to not test returned v = 0, since factor is multiplied by v
if (radius) {
if (rmass) {
@ -148,7 +152,8 @@ void FixNVTSphere::initial_integrate(int vflag)
omega[i][2] = omega[i][2]*factor + dtirotate*torque[i][2];
}
}
} else if (which == BIAS) {
} else {
double tmp = temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
temperature->remove_bias(i,v[i]);
@ -188,7 +193,8 @@ void FixNVTSphere::initial_integrate(int vflag)
omega[i][2] = omega[i][2]*factor + dtirotate*torque[i][2];
}
}
} else if (which == BIAS) {
} else {
double tmp = temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
itype = type[i];
@ -231,7 +237,8 @@ void FixNVTSphere::initial_integrate(int vflag)
omega[i][2] = omega[i][2]*factor + dtirotate*torque[i][2];
}
}
} else if (which == BIAS) {
} else {
double tmp = temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
itype = type[i];
@ -273,7 +280,8 @@ void FixNVTSphere::initial_integrate(int vflag)
omega[i][2] = omega[i][2]*factor + dtirotate*torque[i][2];
}
}
} else if (which == BIAS) {
} else {
double tmp = temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
itype = type[i];
@ -306,7 +314,13 @@ void FixNVTSphere::final_integrate()
int itype;
double dtfm,dtirotate;
// update v of only atoms in group
// update v,omega of atoms in group
// d_omega/dt = torque / inertia
// 8 cases depending on radius vs shape, rmass vs mass, bias vs nobias
// for BIAS:
// calculate temperature since some computes require temp
// computed on current nlocal atoms to remove bias
// OK to not test returned v = 0, since factor is multiplied by v
double **v = atom->v;
double **f = atom->f;
@ -325,10 +339,6 @@ void FixNVTSphere::final_integrate()
double dtfrotate = dtf / INERTIA;
// update v,omega for all particles
// d_omega/dt = torque / inertia
// 8 cases depending on radius vs shape, rmass vs mass, bias vs nobias
if (radius) {
if (rmass) {
if (which == NOBIAS) {
@ -346,6 +356,7 @@ void FixNVTSphere::final_integrate()
}
}
} else {
double tmp = temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
temperature->remove_bias(i,v[i]);
@ -380,6 +391,7 @@ void FixNVTSphere::final_integrate()
}
}
} else {
double tmp = temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
itype = type[i];
@ -417,6 +429,7 @@ void FixNVTSphere::final_integrate()
}
}
} else {
double tmp = temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
itype = type[i];
@ -453,6 +466,7 @@ void FixNVTSphere::final_integrate()
}
}
} else {
double tmp = temperature->compute_scalar();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
itype = type[i];