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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9913 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-05-24 18:55:24 +00:00
parent 3452583172
commit db8eda0253
26 changed files with 24 additions and 99 deletions
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20
src/create_atoms.cpp
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@ -91,22 +91,18 @@ void CreateAtoms::command(int narg, char **arg)
int scaleflag = 1;
remapflag = 0;
if (domain->lattice) {
nbasis = domain->lattice->nbasis;
basistype = new int[nbasis];
for (int i = 0; i < nbasis; i++) basistype[i] = itype;
}
nbasis = domain->lattice->nbasis;
basistype = new int[nbasis];
for (int i = 0; i < nbasis; i++) basistype[i] = itype;
while (iarg < narg) {
if (strcmp(arg[iarg],"basis") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal create_atoms command");
if (domain->lattice == NULL)
error->all(FLERR,"Cannot create atoms with undefined lattice");
int ibasis = atoi(arg[iarg+1]);
itype = atoi(arg[iarg+2]);
if (ibasis <= 0 || ibasis > nbasis ||
itype <= 0 || itype > atom->ntypes)
error->all(FLERR,"Illegal create_atoms command");
error->all(FLERR,"Invalid basis setting in create_atoms command");
basistype[ibasis-1] = itype;
iarg += 3;
} else if (strcmp(arg[iarg],"remap") == 0) {
@ -131,18 +127,16 @@ void CreateAtoms::command(int narg, char **arg)
if (seed <= 0) error->all(FLERR,"Illegal create_atoms command");
}
// demand lattice be defined
// else setup scaling for single atom
// demand non-none lattice be defined for BOX and REGION
// else setup scaling for SINGLE and RANDOM
// could use domain->lattice->lattice2box() to do conversion of
// lattice to box, but not consistent with other uses of units=lattice
// triclinic remapping occurs in add_single()
if (style == BOX || style == REGION) {
if (domain->lattice == NULL)
if (nbasis == 0)
error->all(FLERR,"Cannot create atoms with undefined lattice");
} else if (scaleflag == 1) {
if (domain->lattice == NULL)
error->all(FLERR,"Cannot create atoms with undefined lattice");
xone[0] *= domain->lattice->xlattice;
xone[1] *= domain->lattice->ylattice;
xone[2] *= domain->lattice->zlattice;