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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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56
src/library.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
@ -11,8 +11,8 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
// LAMMPS as a library that can be called from another program
// C-style interface
// C or Fortran style library interface to LAMMPS
// new LAMMPS-specific functions can be added
#include "mpi.h"
#include "library.h"
@ -20,58 +20,68 @@
#include "input.h"
#include "atom.h"
// variable visible to all library functions
LAMMPS *lammps;
using namespace LAMMPS_NS;
/* ----------------------------------------------------------------------
minimal library interface functions
create an instance of LAMMPS and return pointer to it
pass in command-line args and MPI communicator to run on
------------------------------------------------------------------------- */
void lammps_open(int argc, char **argv, MPI_Comm communicator)
void lammps_open(int argc, char **argv, MPI_Comm communicator, void **ptr)
{
lammps = new LAMMPS();
lammps->open(argc,argv,communicator);
LAMMPS *lammps = new LAMMPS(argc,argv,communicator);
*ptr = (void *) lammps;
}
/* ---------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
destruct an instance of LAMMPS
------------------------------------------------------------------------- */
void lammps_close()
void lammps_close(void *ptr)
{
lammps->close();
LAMMPS *lammps = (LAMMPS *) ptr;
delete lammps;
}
/* ---------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
process an input script in filename str
------------------------------------------------------------------------- */
void lammps_file(char *str)
void lammps_file(void *ptr, char *str)
{
LAMMPS *lammps = (LAMMPS *) ptr;
lammps->input->file(str);
}
/* ---------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
process a single input command in str
------------------------------------------------------------------------- */
char *lammps_command(char *str)
char *lammps_command(void *ptr, char *str)
{
LAMMPS *lammps = (LAMMPS *) ptr;
return lammps->input->one(str);
}
/* ----------------------------------------------------------------------
add application-specific library functions here
add LAMMPS-specific library functions
all must receive LAMMPS pointer as argument
------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
int lammps_get_natoms()
int lammps_get_natoms(void *ptr)
{
LAMMPS *lammps = (LAMMPS *) ptr;
int natoms = static_cast<int> (lammps->atom->natoms);
return natoms;
}
/* ---------------------------------------------------------------------- */
void lammps_get_coords(double *coords)
void lammps_get_coords(void *ptr, double *coords)
{
LAMMPS *lammps = (LAMMPS *) ptr;
int natoms = static_cast<int> (lammps->atom->natoms);
double *copy = new double[3*natoms];
for (int i = 0; i < 3*natoms; i++) copy[i] = 0.0;
@ -95,12 +105,12 @@ void lammps_get_coords(double *coords)
/* ---------------------------------------------------------------------- */
void lammps_put_coords(double *coords)
void lammps_put_coords(void *ptr, double *coords)
{
LAMMPS *lammps = (LAMMPS *) ptr;
int natoms = static_cast<int> (lammps->atom->natoms);
double **x = lammps->atom->x;
int nlocal = lammps->atom->nlocal;
int m,offset;
for (int i = 0; i < natoms; i++) {