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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14868 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-04-22 17:54:49 +00:00
parent 184d5dc0f0
commit 08271a0200
12 changed files with 272 additions and 39 deletions
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35
src/dihedral_zero.cpp
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@ -15,12 +15,13 @@
Contributing author: Carsten Svaneborg (SDU)
------------------------------------------------------------------------- */
#include <mpi.h>
#include <math.h>
#include <stdlib.h>
#include <string.h>
#include "dihedral_zero.h"
#include "atom.h"
#include "force.h"
#include "comm.h"
#include "memory.h"
#include "error.h"
@ -28,13 +29,13 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
DihedralZero::DihedralZero(LAMMPS *lmp) : Dihedral(lmp) {}
DihedralZero::DihedralZero(LAMMPS *lmp) : Dihedral(lmp), coeffflag(1) {}
/* ---------------------------------------------------------------------- */
DihedralZero::~DihedralZero()
{
if (allocated) {
if (allocated && !copymode) {
memory->destroy(setflag);
}
}
@ -49,6 +50,19 @@ void DihedralZero::compute(int eflag, int vflag)
/* ---------------------------------------------------------------------- */
void DihedralZero::settings(int narg, char **arg)
{
if ((narg != 0) && (narg != 1))
error->all(FLERR,"Illegal dihedral_style command");
if (narg == 1) {
if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0;
else error->all(FLERR,"Illegal dihedral_style command");
}
}
/* ---------------------------------------------------------------------- */
void DihedralZero::allocate()
{
allocated = 1;
@ -59,12 +73,14 @@ void DihedralZero::allocate()
}
/* ----------------------------------------------------------------------
set coeffs for one type
set coeffs for one or more types
------------------------------------------------------------------------- */
void DihedralZero::coeff(int narg, char **arg)
{
if (narg != 1) error->all(FLERR,"Incorrect args for dihedral coefficients");
if ((narg < 1) || (coeffflag && narg > 1))
error->all(FLERR,"Incorrect args for dihedral coefficients");
if (!allocated) allocate();
int ilo,ihi;
@ -95,3 +111,12 @@ void DihedralZero::read_restart(FILE *fp)
for (int i = 1; i <= atom->ndihedraltypes; i++) setflag[i] = 1;
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void DihedralZero::write_data(FILE *fp) {
for (int i = 1; i <= atom->ndihedraltypes; i++)
fprintf(fp,"%d\n",i);
}