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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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51
src/fix_orient_fcc.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
@ -28,6 +28,8 @@
#include "output.h"
#include "error.h"
using namespace LAMMPS_NS;
#define BIG 1000000000
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
@ -35,7 +37,8 @@
/* ---------------------------------------------------------------------- */
FixOrientFCC::FixOrientFCC(int narg, char **arg) : Fix(narg, arg)
FixOrientFCC::FixOrientFCC(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
MPI_Comm_rank(world,&me);
@ -136,6 +139,12 @@ FixOrientFCC::FixOrientFCC(int narg, char **arg) : Fix(narg, arg)
xiid /= 12.0;
xi0 = uxif_low * xiid;
xi1 = uxif_high * xiid;
// set comm size needed by this Fix
// NOTE: doesn't seem that use_xismooth is ever true
if (use_xismooth) comm_forward = 62;
else comm_forward = 50;
}
/* ---------------------------------------------------------------------- */
@ -153,8 +162,8 @@ int FixOrientFCC::setmask()
{
int mask = 0;
mask |= POST_FORCE;
mask |= THERMO_ENERGY;
mask |= POST_FORCE_RESPA;
mask |= THERMO;
return mask;
}
@ -162,21 +171,15 @@ int FixOrientFCC::setmask()
void FixOrientFCC::init()
{
if (use_xismooth) comm->maxforward_fix = MAX(comm->maxforward_fix,62);
else comm->maxforward_fix = MAX(comm->maxforward_fix,50);
if (strcmp(update->integrate_style,"respa") == 0)
nlevels_respa = ((Respa *) update->integrate)->nlevels;
if (thermo_print || thermo_energy) thermo_flag = 1;
else thermo_flag = 0;
}
/* ---------------------------------------------------------------------- */
void FixOrientFCC::setup()
{
eflag_on = 1;
eflag_enable = 1;
if (strcmp(update->integrate_style,"verlet") == 0)
post_force(1);
else {
@ -184,7 +187,7 @@ void FixOrientFCC::setup()
post_force_respa(1,nlevels_respa-1,0);
((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
}
eflag_on = 0;
eflag_enable = 0;
}
/* ---------------------------------------------------------------------- */
@ -199,11 +202,9 @@ void FixOrientFCC::post_force(int vflag)
double *dxiptr;
bool found_myself;
int eflag = false;
if (thermo_flag) {
if (eflag_on) eflag = true;
else if (output->next_thermo == update->ntimestep) eflag = true;
}
bool eflag = false;
if (eflag_enable) eflag = true;
else if (output->next_thermo == update->ntimestep) eflag = true;
// set local ptrs
@ -410,20 +411,10 @@ void FixOrientFCC::post_force_respa(int vflag, int ilevel, int iloop)
/* ---------------------------------------------------------------------- */
int FixOrientFCC::thermo_fields(int n, int *flags, char **keywords)
double FixOrientFCC::thermo(int n)
{
if (n == 0) return 1;
flags[0] = 3;
strcpy(keywords[0],"Orient");
return 1;
}
/* ---------------------------------------------------------------------- */
int FixOrientFCC::thermo_compute(double *values)
{
values[0] = total_added_e;
return 1;
if (n == 0) return total_added_e;
else return 0.0;
}
/* ---------------------------------------------------------------------- */