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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10160 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-06-28 19:00:58 +00:00
parent fcc992d386
commit aa33af4032
94 changed files with 638 additions and 590 deletions
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53
src/displace_atoms.cpp
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@ -26,6 +26,7 @@
#include "math_const.h"
#include "random_park.h"
#include "error.h"
#include "force.h"
using namespace LAMMPS_NS;
using namespace MathConst;
@ -89,9 +90,9 @@ void DisplaceAtoms::command(int narg, char **arg)
if (style == MOVE) {
double delx = xscale*atof(arg[2]);
double dely = yscale*atof(arg[3]);
double delz = zscale*atof(arg[4]);
double delx = xscale*force->numeric(FLERR,arg[2]);
double dely = yscale*force->numeric(FLERR,arg[3]);
double delz = zscale*force->numeric(FLERR,arg[4]);
double **x = atom->x;
int *mask = atom->mask;
@ -118,14 +119,14 @@ void DisplaceAtoms::command(int narg, char **arg)
double d_lo,d_hi;
if (d_dim == 0) {
d_lo = xscale*atof(arg[3]);
d_hi = xscale*atof(arg[4]);
d_lo = xscale*force->numeric(FLERR,arg[3]);
d_hi = xscale*force->numeric(FLERR,arg[4]);
} else if (d_dim == 1) {
d_lo = yscale*atof(arg[3]);
d_hi = yscale*atof(arg[4]);
d_lo = yscale*force->numeric(FLERR,arg[3]);
d_hi = yscale*force->numeric(FLERR,arg[4]);
} else if (d_dim == 2) {
d_lo = zscale*atof(arg[3]);
d_hi = zscale*atof(arg[4]);
d_lo = zscale*force->numeric(FLERR,arg[3]);
d_hi = zscale*force->numeric(FLERR,arg[4]);
}
int coord_dim;
@ -136,14 +137,14 @@ void DisplaceAtoms::command(int narg, char **arg)
double coord_lo,coord_hi;
if (coord_dim == 0) {
coord_lo = xscale*atof(arg[6]);
coord_hi = xscale*atof(arg[7]);
coord_lo = xscale*force->numeric(FLERR,arg[6]);
coord_hi = xscale*force->numeric(FLERR,arg[7]);
} else if (coord_dim == 1) {
coord_lo = yscale*atof(arg[6]);
coord_hi = yscale*atof(arg[7]);
coord_lo = yscale*force->numeric(FLERR,arg[6]);
coord_hi = yscale*force->numeric(FLERR,arg[7]);
} else if (coord_dim == 2) {
coord_lo = zscale*atof(arg[6]);
coord_hi = zscale*atof(arg[7]);
coord_lo = zscale*force->numeric(FLERR,arg[6]);
coord_hi = zscale*force->numeric(FLERR,arg[7]);
}
double **x = atom->x;
@ -169,10 +170,10 @@ void DisplaceAtoms::command(int narg, char **arg)
if (style == RANDOM) {
RanPark *random = new RanPark(lmp,1);
double dx = xscale*atof(arg[2]);
double dy = yscale*atof(arg[3]);
double dz = zscale*atof(arg[4]);
int seed = atoi(arg[5]);
double dx = xscale*force->numeric(FLERR,arg[2]);
double dy = yscale*force->numeric(FLERR,arg[3]);
double dz = zscale*force->numeric(FLERR,arg[4]);
int seed = force->inumeric(FLERR,arg[5]);
if (seed <= 0) error->all(FLERR,"Illegal displace_atoms random command");
double **x = atom->x;
@ -207,13 +208,13 @@ void DisplaceAtoms::command(int narg, char **arg)
double a[3],b[3],c[3],d[3],disp[3],runit[3];
int dim = domain->dimension;
point[0] = xscale*atof(arg[2]);
point[1] = yscale*atof(arg[3]);
point[2] = zscale*atof(arg[4]);
axis[0] = atof(arg[5]);
axis[1] = atof(arg[6]);
axis[2] = atof(arg[7]);
double theta = atof(arg[8]);
point[0] = xscale*force->numeric(FLERR,arg[2]);
point[1] = yscale*force->numeric(FLERR,arg[3]);
point[2] = zscale*force->numeric(FLERR,arg[4]);
axis[0] = force->numeric(FLERR,arg[5]);
axis[1] = force->numeric(FLERR,arg[6]);
axis[2] = force->numeric(FLERR,arg[7]);
double theta = force->numeric(FLERR,arg[8]);
if (dim == 2 and (axis[0] != 0.0 || axis[1] != 0.0))
error->all(FLERR,"Invalid displace_atoms rotate axis for 2d");