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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10103 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-06-27 20:02:55 +00:00
parent 0d6f0c69fd
commit 2dbe3f80a2
121 changed files with 588 additions and 585 deletions
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46
src/lattice.cpp
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@ -53,7 +53,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
if (style == NONE) {
if (narg != 2) error->all(FLERR,"Illegal lattice command");
xlattice = ylattice = zlattice = atof(arg[1]);
xlattice = ylattice = zlattice = force->numeric(FLERR,arg[1]);
if (xlattice <= 0.0) error->all(FLERR,"Illegal lattice command");
return;
}
@ -75,7 +75,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
// scale = conversion factor between lattice and box units
if (narg < 2) error->all(FLERR,"Illegal lattice command");
scale = atof(arg[1]);
scale = force->numeric(FLERR,arg[1]);
if (scale <= 0.0) error->all(FLERR,"Illegal lattice command");
// set basis atoms for each style
@ -142,9 +142,9 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
while (iarg < narg) {
if (strcmp(arg[iarg],"origin") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
origin[0] = atof(arg[iarg+1]);
origin[1] = atof(arg[iarg+2]);
origin[2] = atof(arg[iarg+3]);
origin[0] = force->numeric(FLERR,arg[iarg+1]);
origin[1] = force->numeric(FLERR,arg[iarg+2]);
origin[2] = force->numeric(FLERR,arg[iarg+3]);
if (origin[0] < 0.0 || origin[0] >= 1.0 ||
origin[1] < 0.0 || origin[1] >= 1.0 ||
origin[2] < 0.0 || origin[2] >= 1.0)
@ -162,17 +162,17 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
if (dim == 0) orient = orientx;
else if (dim == 1) orient = orienty;
else if (dim == 2) orient = orientz;
orient[0] = force->inumeric(arg[iarg+2]);
orient[1] = force->inumeric(arg[iarg+3]);
orient[2] = force->inumeric(arg[iarg+4]);
orient[0] = force->inumeric(FLERR,arg[iarg+2]);
orient[1] = force->inumeric(FLERR,arg[iarg+3]);
orient[2] = force->inumeric(FLERR,arg[iarg+4]);
iarg += 5;
} else if (strcmp(arg[iarg],"spacing") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
spaceflag = 1;
xlattice = atof(arg[iarg+1]);
ylattice = atof(arg[iarg+2]);
zlattice = atof(arg[iarg+3]);
xlattice = force->numeric(FLERR,arg[iarg+1]);
ylattice = force->numeric(FLERR,arg[iarg+2]);
zlattice = force->numeric(FLERR,arg[iarg+3]);
iarg += 4;
} else if (strcmp(arg[iarg],"a1") == 0) {
@ -180,27 +180,27 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
if (style != CUSTOM)
error->all(FLERR,
"Invalid option in lattice command for non-custom style");
a1[0] = atof(arg[iarg+1]);
a1[1] = atof(arg[iarg+2]);
a1[2] = atof(arg[iarg+3]);
a1[0] = force->numeric(FLERR,arg[iarg+1]);
a1[1] = force->numeric(FLERR,arg[iarg+2]);
a1[2] = force->numeric(FLERR,arg[iarg+3]);
iarg += 4;
} else if (strcmp(arg[iarg],"a2") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
if (style != CUSTOM)
error->all(FLERR,
"Invalid option in lattice command for non-custom style");
a2[0] = atof(arg[iarg+1]);
a2[1] = atof(arg[iarg+2]);
a2[2] = atof(arg[iarg+3]);
a2[0] = force->numeric(FLERR,arg[iarg+1]);
a2[1] = force->numeric(FLERR,arg[iarg+2]);
a2[2] = force->numeric(FLERR,arg[iarg+3]);
iarg += 4;
} else if (strcmp(arg[iarg],"a3") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
if (style != CUSTOM)
error->all(FLERR,
"Invalid option in lattice command for non-custom style");
a3[0] = atof(arg[iarg+1]);
a3[1] = atof(arg[iarg+2]);
a3[2] = atof(arg[iarg+3]);
a3[0] = force->numeric(FLERR,arg[iarg+1]);
a3[1] = force->numeric(FLERR,arg[iarg+2]);
a3[2] = force->numeric(FLERR,arg[iarg+3]);
iarg += 4;
} else if (strcmp(arg[iarg],"basis") == 0) {
@ -208,9 +208,9 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
if (style != CUSTOM)
error->all(FLERR,
"Invalid option in lattice command for non-custom style");
double x = atof(arg[iarg+1]);
double y = atof(arg[iarg+2]);
double z = atof(arg[iarg+3]);
double x = force->numeric(FLERR,arg[iarg+1]);
double y = force->numeric(FLERR,arg[iarg+2]);
double z = force->numeric(FLERR,arg[iarg+3]);
if (x < 0.0 || x >= 1.0 || y < 0.0 || y >= 1.0 || z < 0.0 || z >= 1.0)
error->all(FLERR,"Illegal lattice command");
add_basis(x,y,z);