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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5047 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-10-14 17:18:05 +00:00
parent c507b5f502
commit 7b516d0751
12 changed files with 68 additions and 12 deletions
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11
src/fix_indent.cpp
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@ -25,6 +25,7 @@
#include "domain.h"
#include "lattice.h"
#include "update.h"
#include "modify.h"
#include "output.h"
#include "respa.h"
#include "error.h"
@ -81,6 +82,9 @@ FixIndent::FixIndent(LAMMPS *lmp, int narg, char **arg) :
else if (cdim == 2 && !pstr) pvalue *= zscale;
} else error->all("Illegal fix indent command");
varflag = 0;
if (xstr || ystr || zstr || rstr || pstr) varflag = 1;
indenter_flag = 0;
indenter[0] = indenter[1] = indenter[2] = indenter[3] = 0.0;
}
@ -172,6 +176,9 @@ void FixIndent::min_setup(int vflag)
void FixIndent::post_force(int vflag)
{
// indenter values, 0 = energy, 1-3 = force components
// wrap variable evaluations with clear/add
if (varflag) modify->clearstep_compute();
indenter_flag = 0;
indenter[0] = indenter[1] = indenter[2] = indenter[3] = 0.0;
@ -237,7 +244,7 @@ void FixIndent::post_force(int vflag)
// ctr = current indenter axis
// remap into periodic box
// 3rd coord is just near box for remap(), since isn't used
double ctr[3];
if (cdim == 0) {
ctr[0] = domain->boxlo[0];
@ -335,6 +342,8 @@ void FixIndent::post_force(int vflag)
indenter[cdim+1] -= fatom;
}
}
if (varflag) modify->addstep_compute(update->ntimestep + 1);
}
/* ---------------------------------------------------------------------- */