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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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18
src/fix_tmd.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
@ -31,12 +31,15 @@
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
#define CHUNK 1000
#define MAXLINE 256
/* ---------------------------------------------------------------------- */
FixTMD::FixTMD(int narg, char **arg) : Fix(narg, arg)
FixTMD::FixTMD(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg < 6) error->all("Illegal fix tmd command");
@ -48,7 +51,7 @@ FixTMD::FixTMD(int narg, char **arg) : Fix(narg, arg)
MPI_Comm_rank(world,&me);
// perform initial allocation of atom-based arrays
// register with atom class
// register with Atom class
xf = NULL;
xold = NULL;
@ -126,10 +129,9 @@ FixTMD::~FixTMD()
{
if (nfileevery && me == 0) fclose(fp);
// if atom class still exists:
// unregister this fix so atom class doesn't invoke it any more
if (atom) atom->delete_callback(id,0);
// unregister callbacks to this fix from Atom class
atom->delete_callback(id,0);
// delete locally stored arrays