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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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This commit is contained in:
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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22
src/change_box.cpp
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@ -27,12 +27,13 @@
#include "output.h"
#include "group.h"
#include "error.h"
#include "force.h"
using namespace LAMMPS_NS;
enum{XYZ,TILT,BOUNDARY,ORTHO,TRICLINIC,SET,REMAP};
enum{FINAL,DELTA,SCALE};
enum{X,Y,Z,YZ,XZ,XY};
enum{XYZ=0,TILT,BOUNDARY,ORTHO,TRICLINIC,SET,REMAP};
enum{FINAL=0,DELTA,SCALE};
enum{X=0,Y,Z,YZ,XZ,XY};
/* ---------------------------------------------------------------------- */
@ -66,6 +67,7 @@ void ChangeBox::command(int narg, char **arg)
int dimension = domain->dimension;
ops = new Operation[narg-1];
memset(ops,0,(narg-1)*sizeof(Operation));
nops = 0;
int index;
@ -85,23 +87,23 @@ void ChangeBox::command(int narg, char **arg)
if (strcmp(arg[iarg+1],"final") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal change_box command");
ops[nops].flavor = FINAL;
ops[nops].flo = atof(arg[iarg+2]);
ops[nops].fhi = atof(arg[iarg+3]);
ops[nops].flo = force->numeric(FLERR,arg[iarg+2]);
ops[nops].fhi = force->numeric(FLERR,arg[iarg+3]);
ops[nops].vdim1 = ops[nops].vdim2 = -1;
nops++;
iarg += 4;
} else if (strcmp(arg[iarg+1],"delta") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal change_box command");
ops[nops].flavor = DELTA;
ops[nops].dlo = atof(arg[iarg+2]);
ops[nops].dhi = atof(arg[iarg+3]);
ops[nops].dlo = force->numeric(FLERR,arg[iarg+2]);
ops[nops].dhi = force->numeric(FLERR,arg[iarg+3]);
ops[nops].vdim1 = ops[nops].vdim2 = -1;
nops++;
iarg += 4;
} else if (strcmp(arg[iarg+1],"scale") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal change_box command");
ops[nops].flavor = SCALE;
ops[nops].scale = atof(arg[iarg+2]);
ops[nops].scale = force->numeric(FLERR,arg[iarg+2]);
ops[nops].vdim1 = ops[nops].vdim2 = -1;
nops++;
iarg += 3;
@ -131,13 +133,13 @@ void ChangeBox::command(int narg, char **arg)
if (strcmp(arg[iarg+1],"final") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal change_box command");
ops[nops].flavor = FINAL;
ops[nops].ftilt = atof(arg[iarg+2]);
ops[nops].ftilt = force->numeric(FLERR,arg[iarg+2]);
nops++;
iarg += 3;
} else if (strcmp(arg[iarg+1],"delta") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal change_box command");
ops[nops].flavor = DELTA;
ops[nops].dtilt = atof(arg[iarg+2]);
ops[nops].dtilt = force->numeric(FLERR,arg[iarg+2]);
nops++;
iarg += 3;
} else error->all(FLERR,"Illegal change_box command");