add support for bond/angle/dihedral/improper plugins

examples/plugins/dihedral_zero2.cpp

@@ -0,0 +1,121 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Carsten Svaneborg (SDU)
+------------------------------------------------------------------------- */
+
+#include "dihedral_zero2.h"
+
+#include "atom.h"
+#include "error.h"
+#include "memory.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+DihedralZero2::DihedralZero2(LAMMPS *lmp) : Dihedral(lmp), coeffflag(1)
+{
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+DihedralZero2::~DihedralZero2()
+{
+  if (allocated && !copymode) {
+    memory->destroy(setflag);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralZero2::compute(int eflag, int vflag)
+{
+  ev_init(eflag,vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralZero2::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 DihedralZero2::allocate()
+{
+  allocated = 1;
+  int n = atom->ndihedraltypes;
+
+  memory->create(setflag,n+1,"dihedral:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void DihedralZero2::coeff(int narg, char **arg)
+{
+  if ((narg < 1) || (coeffflag && narg > 1))
+    error->all(FLERR,"Incorrect args for dihedral coefficients");
+
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  utils::bounds(FLERR,arg[0],1,atom->ndihedraltypes,ilo,ihi,error);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for dihedral coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void DihedralZero2::write_restart(FILE * /*fp*/) {}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void DihedralZero2::read_restart(FILE * /*fp*/)
+{
+  allocate();
+  for (int i = 1; i <= atom->ndihedraltypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void DihedralZero2::write_data(FILE *fp) {
+  for (int i = 1; i <= atom->ndihedraltypes; i++)
+    fprintf(fp,"%d\n",i);
+}