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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@254 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-01-30 00:22:05 +00:00
parent 9cdbeaf9f2
commit 209f169cbc
414 changed files with 6935 additions and 10462 deletions
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27
src/create_atoms.cpp
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@ -1,7 +1,7 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@ -16,18 +16,26 @@
#include "string.h"
#include "create_atoms.h"
#include "atom.h"
#include "atom_vec.h"
#include "atom_vec_hybrid.h"
#include "comm.h"
#include "domain.h"
#include "lattice.h"
#include "region.h"
#include "error.h"
using namespace LAMMPS_NS;
#define MAXATOMS 0x7FFFFFFF
#define BIG 1.0e30
#define EPSILON 1.0e-6
/* ---------------------------------------------------------------------- */
CreateAtoms::CreateAtoms(LAMMPS *lmp) : Pointers(lmp) {}
/* ---------------------------------------------------------------------- */
void CreateAtoms::command(int narg, char **arg)
{
if (domain->box_exist == 0)
@ -47,6 +55,7 @@ void CreateAtoms::command(int narg, char **arg)
for (int i = 0; i < nbasis; i++) basistype[i] = itype;
regionflag = -1;
nhybrid = 0;
int iarg = 1;
while (iarg < narg) {
@ -68,6 +77,16 @@ void CreateAtoms::command(int narg, char **arg)
error->all("Illegal create_atoms command");
basistype[ibasis-1] = itype;
iarg += 3;
} else if (strcmp(arg[iarg],"hybrid") == 0) {
if (iarg+3 > narg) error->all("Illegal create_atoms command");
AtomVecHybrid *avec_hybrid = (AtomVecHybrid *) atom->avec;
int ihybrid;
for (ihybrid = 0; ihybrid < avec_hybrid->nstyles; ihybrid++)
if (strcmp(avec_hybrid->keywords[ihybrid],arg[iarg+1]) == 0) break;
if (ihybrid == avec_hybrid->nstyles)
error->all("Create atoms hybrid sub-style does not exist");
nhybrid = ihybrid;
iarg += 3;
} else error->all("Illegal create_atoms command");
}
@ -175,7 +194,7 @@ void CreateAtoms::command(int narg, char **arg)
add an atom of type at lattice coords x,y,z if it meets all criteria
------------------------------------------------------------------------- */
void CreateAtoms::add_atom(int type, double x, double y, double z)
void CreateAtoms::add_atom(int ntype, double x, double y, double z)
{
// convert from lattice coords to box coords
@ -201,5 +220,5 @@ void CreateAtoms::add_atom(int type, double x, double y, double z)
// add the atom to my list of atoms
atom->create_one(type,x,y,z);
atom->avec->create_atom(ntype,x,y,z,nhybrid);
}