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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3491 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-12-03 21:36:15 +00:00
parent db40cbe7b7
commit 77168792c6
1 changed files with 17 additions and 9 deletions
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26
src/compute_displace_atom.cpp
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@ -16,6 +16,7 @@
#include "compute_displace_atom.h" #include "compute_displace_atom.h"
#include "atom.h" #include "atom.h"
#include "update.h" #include "update.h"
#include "group.h"
#include "domain.h" #include "domain.h"
#include "modify.h" #include "modify.h"
#include "fix.h" #include "fix.h"
@ -29,19 +30,25 @@ using namespace LAMMPS_NS;
ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) : ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg) Compute(lmp, narg, arg)
{ {
if (narg != 4) error->all("Illegal compute displace/atom command"); if (narg != 3) error->all("Illegal compute displace/atom command");
peratom_flag = 1; peratom_flag = 1;
size_peratom = 4; size_peratom = 4;
// store fix ID which stores original atom coords // create a new fix coord/original style
// id = compute-ID + coord_original, fix group = compute group
int n = strlen(arg[3]) + 1; int n = strlen(id) + strlen("_coord_original") + 1;
id_fix = new char[n]; id_fix = new char[n];
strcpy(id_fix,arg[3]); strcpy(id_fix,id);
strcat(id_fix,"_coord_original");
int ifix = modify->find_fix(id_fix); char **newarg = new char*[3];
if (ifix < 0) error->all("Could not find compute displace/atom fix ID"); newarg[0] = id_fix;
newarg[1] = group->names[igroup];
newarg[2] = (char *) "coord/original";
modify->add_fix(3,newarg);
delete [] newarg;
nmax = 0; nmax = 0;
displace = NULL; displace = NULL;
@ -51,6 +58,10 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
ComputeDisplaceAtom::~ComputeDisplaceAtom() ComputeDisplaceAtom::~ComputeDisplaceAtom()
{ {
// check nfix in case all fixes have already been deleted
if (modify->nfix) modify->delete_fix(id_fix);
delete [] id_fix; delete [] id_fix;
memory->destroy_2d_double_array(displace); memory->destroy_2d_double_array(displace);
} }
@ -65,9 +76,6 @@ void ComputeDisplaceAtom::init()
int ifix = modify->find_fix(id_fix); int ifix = modify->find_fix(id_fix);
if (ifix < 0) error->all("Could not find compute displace/atom fix ID"); if (ifix < 0) error->all("Could not find compute displace/atom fix ID");
fix = modify->fix[ifix]; fix = modify->fix[ifix];
if (strcmp(fix->style,"coord/original") != 0)
error->all("Invalid fix style used in compute displace/atom command");
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */