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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7815 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-02-17 15:43:16 +00:00
parent 14c2d79c9c
commit 07e9b93a99
2 changed files with 15 additions and 7 deletions
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1
src/balance.cpp
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@ -12,6 +12,7 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "mpi.h" #include "mpi.h"
#include "lmptype.h"
#include "math.h" #include "math.h"
#include "stdlib.h" #include "stdlib.h"
#include "string.h" #include "string.h"

21
src/lattice.cpp
View File

@ -175,7 +175,8 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
} else if (strcmp(arg[iarg],"a1") == 0) { } else if (strcmp(arg[iarg],"a1") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
if (style != CUSTOM) if (style != CUSTOM)
error->all(FLERR,"Invalid option in lattice command for non-custom style"); error->all(FLERR,
"Invalid option in lattice command for non-custom style");
a1[0] = atof(arg[iarg+1]); a1[0] = atof(arg[iarg+1]);
a1[1] = atof(arg[iarg+2]); a1[1] = atof(arg[iarg+2]);
a1[2] = atof(arg[iarg+3]); a1[2] = atof(arg[iarg+3]);
@ -183,7 +184,8 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
} else if (strcmp(arg[iarg],"a2") == 0) { } else if (strcmp(arg[iarg],"a2") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
if (style != CUSTOM) if (style != CUSTOM)
error->all(FLERR,"Invalid option in lattice command for non-custom style"); error->all(FLERR,
"Invalid option in lattice command for non-custom style");
a2[0] = atof(arg[iarg+1]); a2[0] = atof(arg[iarg+1]);
a2[1] = atof(arg[iarg+2]); a2[1] = atof(arg[iarg+2]);
a2[2] = atof(arg[iarg+3]); a2[2] = atof(arg[iarg+3]);
@ -191,7 +193,8 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
} else if (strcmp(arg[iarg],"a3") == 0) { } else if (strcmp(arg[iarg],"a3") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
if (style != CUSTOM) if (style != CUSTOM)
error->all(FLERR,"Invalid option in lattice command for non-custom style"); error->all(FLERR,
"Invalid option in lattice command for non-custom style");
a3[0] = atof(arg[iarg+1]); a3[0] = atof(arg[iarg+1]);
a3[1] = atof(arg[iarg+2]); a3[1] = atof(arg[iarg+2]);
a3[2] = atof(arg[iarg+3]); a3[2] = atof(arg[iarg+3]);
@ -200,7 +203,8 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
} else if (strcmp(arg[iarg],"basis") == 0) { } else if (strcmp(arg[iarg],"basis") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
if (style != CUSTOM) if (style != CUSTOM)
error->all(FLERR,"Invalid option in lattice command for non-custom style"); error->all(FLERR,
"Invalid option in lattice command for non-custom style");
double x = atof(arg[iarg+1]); double x = atof(arg[iarg+1]);
double y = atof(arg[iarg+2]); double y = atof(arg[iarg+2]);
double z = atof(arg[iarg+3]); double z = atof(arg[iarg+3]);
@ -223,12 +227,15 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
if (dimension == 2) { if (dimension == 2) {
if (origin[2] != 0.0) if (origin[2] != 0.0)
error->all(FLERR,"Lattice settings are not compatible with 2d simulation"); error->all(FLERR,
"Lattice settings are not compatible with 2d simulation");
if (orientx[2] != 0 || orienty[2] != 0 || if (orientx[2] != 0 || orienty[2] != 0 ||
orientz[0] != 0 || orientz[1] != 0) orientz[0] != 0 || orientz[1] != 0)
error->all(FLERR,"Lattice settings are not compatible with 2d simulation"); error->all(FLERR,
"Lattice settings are not compatible with 2d simulation");
if (a1[2] != 0.0 || a2[2] != 0.0 || a3[0] != 0.0 || a3[1] != 0.0) if (a1[2] != 0.0 || a2[2] != 0.0 || a3[0] != 0.0 || a3[1] != 0.0)
error->all(FLERR,"Lattice settings are not compatible with 2d simulation"); error->all(FLERR,
"Lattice settings are not compatible with 2d simulation");
} }
if (spaceflag) { if (spaceflag) {