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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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32
src/fix_npt_sphere.cpp
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@ -122,6 +122,12 @@ void FixNPTSphere::initial_integrate(int vflag)
}
factor_rotate = exp(-dthalf*eta_dot);
// update v of atoms in group
// 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 **x = atom->x;
double **v = atom->v;
double **f = atom->f;
@ -146,7 +152,8 @@ void FixNPTSphere::initial_integrate(int vflag)
v[i][2] = v[i][2]*factor[2] + dtfm*f[i][2];
}
}
} else if (which == BIAS) {
} else {
double tmp = temperature->compute_scalar();
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
temperature->remove_bias(i,v[i]);
@ -169,7 +176,8 @@ void FixNPTSphere::initial_integrate(int vflag)
v[i][2] = v[i][2]*factor[2] + dtfm*f[i][2];
}
}
} else if (which == BIAS) {
} else {
double tmp = temperature->compute_scalar();
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
temperature->remove_bias(i,v[i]);
@ -187,7 +195,7 @@ void FixNPTSphere::initial_integrate(int vflag)
remap(0);
// x update by full step only for atoms in group
// update x by full step for atoms in group
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -282,9 +290,13 @@ void FixNPTSphere::final_integrate()
double dtfrotate = dtf / INERTIA;
// update v,omega for all particles
// 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
if (radius) {
if (rmass) {
@ -305,7 +317,8 @@ void FixNPTSphere::final_integrate()
factor_rotate;
}
}
} else if (which == BIAS) {
} else {
double tmp = temperature->compute_scalar();
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
temperature->remove_bias(i,v[i]);
@ -345,8 +358,9 @@ void FixNPTSphere::final_integrate()
factor_rotate;
}
}
} else if (which == BIAS) {
} else {
for (i = 0; i < nlocal; i++) {
double tmp = temperature->compute_scalar();
if (mask[i] & groupbit) {
itype = type[i];
temperature->remove_bias(i,v[i]);
@ -388,7 +402,8 @@ void FixNPTSphere::final_integrate()
factor_rotate;
}
}
} else if (which == BIAS) {
} else {
double tmp = temperature->compute_scalar();
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
itype = type[i];
@ -430,7 +445,8 @@ void FixNPTSphere::final_integrate()
factor_rotate;
}
}
} else if (which == BIAS) {
} else {
double tmp = temperature->compute_scalar();
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
itype = type[i];