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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14506 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-01-27 20:33:55 +00:00
parent dca90d44b7
commit fa7543b714
7 changed files with 150 additions and 50 deletions
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25
src/fix_move.cpp
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@ -193,11 +193,6 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
"Fix move cannot define z or vz variable for 2d problem");
}
if (atom->angmom_flag && comm->me == 0)
error->warning(FLERR,"Fix move does not update angular momentum");
if (atom->ellipsoid_flag && comm->me == 0)
error->warning(FLERR,"Fix move does not update quaternions");
// setup scaling and apply scaling factors to velocity & amplitude
if ((mstyle == LINEAR || mstyle == WIGGLE || mstyle == ROTATE) &&
@ -609,8 +604,15 @@ void FixMove::initial_integrate(int vflag)
} else if (mstyle == ROTATE) {
double arg = omega_rotate * delta;
double sine = sin(arg);
double cosine = cos(arg);
double sine = sin(arg);
double qcosine = cos(0.5*arg);
double qsine = sin(0.5*arg);
qrotate[0] = qcosine;
qrotate[1] = runit[0]*qsine;
qrotate[2] = runit[1]*qsine;
qrotate[3] = runit[2]*qsine;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -646,12 +648,13 @@ void FixMove::initial_integrate(int vflag)
if (extra_flag) {
// omega for spheres and lines
// omega for spheres, lines, tris
if (omega_flag) {
flag = 0;
if (radius_flag && radius[i] > 0.0) flag = 1;
if (line_flag && line[i] >= 0.0) flag = 1;
if (tri_flag && tri[i] >= 0.0) flag = 1;
if (flag) {
omega[i][0] = omega_rotate*runit[0];
omega[i][1] = omega_rotate*runit[1];
@ -706,13 +709,7 @@ void FixMove::initial_integrate(int vflag)
quat = avec_tri->bonus[tri[i]].quat;
else if (body_flag && body[i] >= 0)
quat = avec_body->bonus[body[i]].quat;
if (quat) {
qrotate[0] = cosine;
qrotate[1] = runit[0]*sine;
qrotate[2] = runit[1]*sine;
qrotate[3] = runit[2]*sine;
MathExtra::quatquat(qrotate,qoriginal[i],quat);
}
if (quat) MathExtra::quatquat(qrotate,qoriginal[i],quat);
}
}