ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
This commit is contained in:
sjplimp
2007-01-30 00:22:05 +00:00
parent 9cdbeaf9f2
commit 209f169cbc
414 changed files with 6935 additions and 10462 deletions
Download Patch File Download Diff File Expand all files Collapse all files

46
src/fix_indent.cpp
View File

@ -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
@ -27,13 +27,16 @@
#include "respa.h"
#include "error.h"
using namespace LAMMPS_NS;
#define NONE 0
#define SPHERE 1
#define CYLINDER 2
/* ---------------------------------------------------------------------- */
FixIndent::FixIndent(int narg, char **arg) : Fix(narg, arg)
FixIndent::FixIndent(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg < 4) error->all("Illegal fix indent command");
k = atof(arg[3]);
@ -107,7 +110,7 @@ int FixIndent::setmask()
{
int mask = 0;
mask |= POST_FORCE;
mask |= THERMO;
mask |= THERMO_ENERGY;
mask |= POST_FORCE_RESPA;
mask |= MIN_POST_FORCE;
return mask;
@ -119,16 +122,13 @@ void FixIndent::init()
{
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 FixIndent::setup()
{
eflag_on = 1;
eflag_enable = 1;
if (strcmp(update->integrate_style,"verlet") == 0)
post_force(1);
else {
@ -136,14 +136,14 @@ void FixIndent::setup()
post_force_respa(1,nlevels_respa-1,0);
((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
}
eflag_on = 0;
eflag_enable = 0;
}
/* ---------------------------------------------------------------------- */
void FixIndent::min_setup()
{
eflag_on = 1;
eflag_enable = 1;
post_force(1);
}
@ -152,11 +152,8 @@ void FixIndent::min_setup()
void FixIndent::post_force(int vflag)
{
bool eflag = false;
if (thermo_flag) {
if (eflag_on) eflag = true;
else if (output->next_thermo == update->ntimestep) eflag = true;
}
if (eflag) eng = 0.0;
if (eflag_enable) eflag = true;
else if (output->next_thermo == update->ntimestep) eflag = true;
// set current r0
// for minimization, always set to r0_stop
@ -169,6 +166,9 @@ void FixIndent::post_force(int vflag)
r0 = r0_start + delta * (r0_stop-r0_start);
}
double eng;
if (eflag) eng = 0.0;
// spherical indenter
if (istyle == SPHERE) {
@ -273,20 +273,10 @@ void FixIndent::min_post_force(int vflag)
/* ---------------------------------------------------------------------- */
int FixIndent::thermo_fields(int n, int *flags, char **keywords)
double FixIndent::thermo(int n)
{
if (n == 0) return 1;
flags[0] = 3;
strcpy(keywords[0],"Indent");
return 1;
}
/* ---------------------------------------------------------------------- */
int FixIndent::thermo_compute(double *values)
{
values[0] = etotal;
return 1;
if (n == 0) return etotal;
else return 0.0;
}
/* ----------------------------------------------------------------------