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This commit is contained in:
Axel Kohlmeyer
2018-03-16 12:28:13 -04:00
parent fc3de22c17
commit ee862d8bf5
243 changed files with 13704 additions and 13704 deletions
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26
src/set.cpp
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@ -780,9 +780,9 @@ void Set::set(int keyword)
else if (keyword == DENSITY) {
if (dvalue <= 0.0) error->one(FLERR,"Invalid density in set command");
if (atom->radius_flag && atom->radius[i] > 0.0)
if (discflag)
if (discflag)
atom->rmass[i] = MY_PI*atom->radius[i]*atom->radius[i] * dvalue;
else
else
atom->rmass[i] = 4.0*MY_PI/3.0 *
atom->radius[i]*atom->radius[i]*atom->radius[i] * dvalue;
else if (atom->ellipsoid_flag && atom->ellipsoid[i] >= 0) {
@ -791,7 +791,7 @@ void Set::set(int keyword)
// options (fix nve/asphere, fix nh/asphere) are also implemented
// if (discflag)
// atom->rmass[i] = MY_PI*shape[0]*shape[1] * dvalue;
// else
// else
atom->rmass[i] = 4.0*MY_PI/3.0 * shape[0]*shape[1]*shape[2] * dvalue;
} else if (atom->line_flag && atom->line[i] >= 0) {
double length = avec_line->bonus[atom->line[i]].length;
@ -837,7 +837,7 @@ void Set::set(int keyword)
if (domain->dimension == 2 && (xvalue != 0.0 || yvalue != 0.0))
error->one(FLERR,"Cannot set quaternion with xy components "
"for 2d system");
double theta2 = MY_PI2 * wvalue/180.0;
double sintheta2 = sin(theta2);
quat[0] = cos(theta2);
@ -995,8 +995,8 @@ void Set::setrandom(int keyword)
quat = avec_ellipsoid->bonus[atom->ellipsoid[i]].quat;
else if (avec_tri && atom->tri[i] >= 0)
quat = avec_tri->bonus[atom->tri[i]].quat;
else if (avec_body && atom->body[i] >= 0)
quat = avec_body->bonus[atom->body[i]].quat;
else if (avec_body && atom->body[i] >= 0)
quat = avec_body->bonus[atom->body[i]].quat;
else
error->one(FLERR,"Cannot set quaternion for atom that has none");
@ -1019,8 +1019,8 @@ void Set::setrandom(int keyword)
if (select[i]) {
if (avec_ellipsoid && atom->ellipsoid[i] >= 0)
quat = avec_ellipsoid->bonus[atom->ellipsoid[i]].quat;
else if (avec_body && atom->body[i] >= 0)
quat = avec_body->bonus[atom->body[i]].quat;
else if (avec_body && atom->body[i] >= 0)
quat = avec_body->bonus[atom->body[i]].quat;
else
error->one(FLERR,"Cannot set quaternion for atom that has none");
@ -1040,11 +1040,11 @@ void Set::setrandom(int keyword)
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++) {
if (select[i]) {
if (atom->line[i] < 0)
error->one(FLERR,"Cannot set theta for atom that is not a line");
random->reset(seed,x[i]);
avec_line->bonus[atom->line[i]].theta = MY_2PI*random->uniform();
count++;
if (atom->line[i] < 0)
error->one(FLERR,"Cannot set theta for atom that is not a line");
random->reset(seed,x[i]);
avec_line->bonus[atom->line[i]].theta = MY_2PI*random->uniform();
count++;
}
}
}