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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4051 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-04-27 15:38:10 +00:00
parent 5a0bd3bdb3
commit e2840e300d
2 changed files with 6 additions and 0 deletions
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5
src/fix_box_relax.cpp
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@ -24,6 +24,7 @@
#include "update.h" #include "update.h"
#include "comm.h" #include "comm.h"
#include "force.h" #include "force.h"
#include "kspace.h"
#include "modify.h" #include "modify.h"
#include "compute.h" #include "compute.h"
#include "error.h" #include "error.h"
@ -318,6 +319,9 @@ void FixBoxRelax::init()
pv2e = 1.0 / force->nktv2p; pv2e = 1.0 / force->nktv2p;
if (force->kspace) kspace_flag = 1;
else kspace_flag = 0;
// detect if any rigid fixes exist so rigid bodies move when box is remapped // detect if any rigid fixes exist so rigid bodies move when box is remapped
// rfix[] = indices to each fix rigid // rfix[] = indices to each fix rigid
@ -528,6 +532,7 @@ void FixBoxRelax::min_step(double alpha, double *hextra)
} }
} }
remap(); remap();
if (kspace_flag) force->kspace->setup();
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

1
src/fix_box_relax.h
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@ -50,6 +50,7 @@ class FixBoxRelax : public Fix {
double p_target[6],p_current[6]; double p_target[6],p_current[6];
double vol0,xprdinit,yprdinit,zprdinit; double vol0,xprdinit,yprdinit,zprdinit;
double vmax,pv2e,pflagsum; double vmax,pv2e,pflagsum;
int kspace_flag;
int current_lifo; // LIFO stack pointer int current_lifo; // LIFO stack pointer
double boxlo0[2][3]; // box bounds at start of line search double boxlo0[2][3]; // box bounds at start of line search