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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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89
src/fix_temp_rescale.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
@ -22,12 +22,16 @@
#include "domain.h"
#include "region.h"
#include "comm.h"
#include "temperature.h"
#include "modify.h"
#include "compute.h"
#include "error.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
FixTempRescale::FixTempRescale(int narg, char **arg) : Fix(narg, arg)
FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg < 8) error->all("Illegal fix temp/rescale command");
nevery = atoi(arg[3]);
@ -53,22 +57,37 @@ FixTempRescale::FixTempRescale(int narg, char **arg) : Fix(narg, arg)
} else error->all("Illegal fix temp/rescale command");
}
// create a new temperature full or region style with fix ID and fix group
// create a new compute temp or temp/region style
// id = fix-ID + temp, compute group = fix group
int n = strlen(id) + 6;
id_temp = new char[n];
strcpy(id_temp,id);
strcat(id_temp,"_temp");
char **newarg = new char*[4];
newarg[0] = id;
newarg[0] = id_temp;
newarg[1] = group->names[igroup];
if (iregion == -1) {
newarg[2] = "full";
force->add_temp(3,newarg,1);
newarg[2] = "temp";
modify->add_compute(3,newarg);
} else {
newarg[2] = "region";
newarg[2] = "temp/region";
newarg[3] = domain->regions[iregion]->id;
force->add_temp(4,newarg,1);
modify->add_compute(4,newarg);
}
delete [] newarg;
tflag = 1;
}
temperature = force->find_temp(id);
/* ---------------------------------------------------------------------- */
FixTempRescale::~FixTempRescale()
{
// delete temperature if fix created it
if (tflag) modify->delete_compute(id_temp);
delete [] id_temp;
}
/* ---------------------------------------------------------------------- */
@ -77,7 +96,7 @@ int FixTempRescale::setmask()
{
int mask = 0;
mask |= END_OF_STEP;
mask |= THERMO;
mask |= THERMO_ENERGY;
return mask;
}
@ -85,15 +104,20 @@ int FixTempRescale::setmask()
void FixTempRescale::init()
{
energy = 0.0;
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Temp ID for fix temp/rescale does not exist");
temperature = modify->compute[icompute];
temperature->init(); // not yet called by Modify::init()
efactor = (0.5 * force->boltz * temperature->dof);
energy = 0.0;
}
/* ---------------------------------------------------------------------- */
void FixTempRescale::end_of_step()
{
double t_current = temperature->compute();
double t_current = temperature->compute_scalar();
double delta = update->ntimestep - update->beginstep;
delta /= update->endstep - update->beginstep;
double t_target = t_start + delta * (t_end-t_start);
@ -138,14 +162,23 @@ int FixTempRescale::modify_param(int narg, char **arg)
{
if (strcmp(arg[0],"temp") == 0) {
if (narg < 2) error->all("Illegal fix_modify command");
temperature = force->find_temp(arg[1]);
if (temperature == NULL)
error->all("Could not find fix_modify temperature ID");
if (tflag) {
modify->delete_compute(id_temp);
tflag = 0;
}
delete [] id_temp;
int n = strlen(arg[1]) + 1;
id_temp = new char[n];
strcpy(id_temp,arg[1]);
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Could not find fix_modify temp ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Fix_modify temp ID does not compute temperature");
if (temperature->igroup != igroup && comm->me == 0)
error->warning("Group for fix_modify temp != fix group");
if (strcmp(temperature->style,"region") == 0 && iregion == -1 &&
comm->me == 0)
error->warning("Temperature for temp/rescale is style region");
return 2;
}
return 0;
@ -153,18 +186,8 @@ int FixTempRescale::modify_param(int narg, char **arg)
/* ---------------------------------------------------------------------- */
int FixTempRescale::thermo_fields(int n, int *flags, char **keywords)
double FixTempRescale::thermo(int n)
{
if (n == 0) return 1;
flags[0] = 3;
strcpy(keywords[0],"EngTRscl");
return 1;
}
/* ---------------------------------------------------------------------- */
int FixTempRescale::thermo_compute(double *values)
{
values[0] = energy;
return 1;
if (n == 0) return energy;
else return 0.0;
}