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add convenience functions to modify to simplify creation of fixes and computes

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This commit is contained in:
Axel Kohlmeyer
2020-06-26 14:49:53 -04:00
parent 7318dd06d3
commit 1ea0eca2a5
5 changed files with 46 additions and 47 deletions
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17
src/compute_displace_atom.cpp
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@ -24,6 +24,7 @@
#include "variable.h"
#include "memory.h"
#include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -72,21 +73,9 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
// create a new fix STORE style
// id = compute-ID + COMPUTE_STORE, fix group = compute group
int n = strlen(id) + strlen("_COMPUTE_STORE") + 1;
id_fix = new char[n];
strcpy(id_fix,id);
strcat(id_fix,"_COMPUTE_STORE");
char **newarg = new char*[6];
newarg[0] = id_fix;
newarg[1] = group->names[igroup];
newarg[2] = (char *) "STORE";
newarg[3] = (char *) "peratom";
newarg[4] = (char *) "1";
newarg[5] = (char *) "3";
modify->add_fix(6,newarg);
modify->add_fix(fmt::format("{}_COMPUTE_STORE {} STORE peratom 1 3",
id,group->names[igroup]));
fix = (FixStore *) modify->fix[modify->nfix-1];
delete [] newarg;
// calculate xu,yu,zu for fix store array
// skip if reset from restart file