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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7098 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-10-17 15:22:40 +00:00
parent eae3431926
commit df52f93e5e
1 changed files with 17 additions and 10 deletions
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27
src/set.cpp
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@ -28,9 +28,8 @@
#include "pair.h"
#include "random_park.h"
#include "math_extra.h"
#include "error.h"
#include "math_const.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace MathConst;
@ -95,7 +94,8 @@ void Set::command(int narg, char **arg)
error->all(FLERR,"Invalid value in set command");
if (fraction < 0.0 || fraction > 1.0)
error->all(FLERR,"Invalid value in set command");
if (ivalue <= 0) error->all(FLERR,"Invalid random number seed in set command");
if (ivalue <= 0)
error->all(FLERR,"Invalid random number seed in set command");
setrandom(TYPE_FRACTION);
iarg += 4;
} else if (strcmp(arg[iarg],"mol") == 0) {
@ -165,8 +165,10 @@ void Set::command(int narg, char **arg)
dvalue = atof(arg[iarg+2]);
if (!atom->mu_flag)
error->all(FLERR,"Cannot set this attribute for this atom style");
if (ivalue <= 0) error->all(FLERR,"Invalid random number seed in set command");
if (dvalue <= 0.0) error->all(FLERR,"Invalid dipole length in set command");
if (ivalue <= 0)
error->all(FLERR,"Invalid random number seed in set command");
if (dvalue <= 0.0)
error->all(FLERR,"Invalid dipole length in set command");
setrandom(DIPOLE_RANDOM);
iarg += 3;
} else if (strcmp(arg[iarg],"quat") == 0) {
@ -184,7 +186,8 @@ void Set::command(int narg, char **arg)
ivalue = atoi(arg[iarg+1]);
if (!atom->ellipsoid_flag)
error->all(FLERR,"Cannot set this attribute for this atom style");
if (ivalue <= 0) error->all(FLERR,"Invalid random number seed in set command");
if (ivalue <= 0)
error->all(FLERR,"Invalid random number seed in set command");
setrandom(QUAT_RANDOM);
iarg += 2;
} else if (strcmp(arg[iarg],"diameter") == 0) {
@ -225,11 +228,14 @@ void Set::command(int narg, char **arg)
zimage = atoi(arg[iarg+3]);
}
if (ximageflag && ximage && !domain->xperiodic)
error->all(FLERR,"Cannot set non-zero image flag for non-periodic dimension");
error->all(FLERR,
"Cannot set non-zero image flag for non-periodic dimension");
if (yimageflag && yimage && !domain->yperiodic)
error->all(FLERR,"Cannot set non-zero image flag for non-periodic dimension");
error->all(FLERR,
"Cannot set non-zero image flag for non-periodic dimension");
if (zimageflag && zimage && !domain->zperiodic)
error->all(FLERR,"Cannot set non-zero image flag for non-periodic dimension");
error->all(FLERR,
"Cannot set non-zero image flag for non-periodic dimension");
set(IMAGE);
iarg += 4;
} else if (strcmp(arg[iarg],"bond") == 0) {
@ -444,7 +450,8 @@ void Set::set(int keyword)
} else if (keyword == QUAT) {
if (atom->ellipsoid[i] < 0)
error->one(FLERR,"Cannot set quaternion for atom that is not an ellipsoid");
error->one(FLERR,
"Cannot set quaternion for atom that is not an ellipsoid");
double *quat = avec_ellipsoid->bonus[atom->ellipsoid[i]].quat;
double theta2 = MY_PI2 * wvalue/180.0;
double sintheta2 = sin(theta2);