git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14664 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/angle_zero.cpp

@@ -82,7 +82,7 @@ void AngleZero::coeff(int narg, char **arg)
 
 double AngleZero::equilibrium_angle(int i)
 {
-  return 0;
+  return 0.0;
 }
 
 /* ----------------------------------------------------------------------
@@ -105,5 +105,5 @@ void AngleZero::read_restart(FILE *fp)
 
 double AngleZero::single(int type, int i1, int i2, int i3)
 {
-  return 0;
+  return 0.0;
 }

src/bond_zero.cpp

@@ -0,0 +1,108 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://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.
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdlib.h>
+#include "bond_zero.h"
+#include "atom.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+BondZero::BondZero(LAMMPS *lmp) : Bond(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+BondZero::~BondZero()
+{
+  if (allocated && !copymode) {
+    memory->destroy(setflag);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondZero::compute(int eflag, int vflag)
+{
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondZero::allocate()
+{
+  allocated = 1;
+  int n = atom->nbondtypes;
+
+  memory->create(setflag,n+1,"bond:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void BondZero::coeff(int narg, char **arg)
+{
+  if (narg != 1) error->all(FLERR,"Incorrect args for bond coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  force->bounds(arg[0],atom->nbondtypes,ilo,ihi);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   return an equilbrium bond length
+------------------------------------------------------------------------- */
+
+double BondZero::equilibrium_distance(int i)
+{
+  return 0.0;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void BondZero::write_restart(FILE *fp) {}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void BondZero::read_restart(FILE *fp)
+{
+  allocate();
+  for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double BondZero::single(int type, double rsq, int i, int j,
+                        double &fforce)
+{
+  return 0.0;
+}

src/bond_zero.h

@@ -0,0 +1,54 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://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.
+------------------------------------------------------------------------- */
+
+#ifdef BOND_CLASS
+
+BondStyle(zero,BondZero)
+
+#else
+
+#ifndef LMP_BOND_ZERO_H
+#define LMP_BOND_ZERO_H
+
+#include <stdio.h>
+#include "bond.h"
+
+namespace LAMMPS_NS {
+
+class BondZero : public Bond {
+ public:
+  BondZero(class LAMMPS *);
+  virtual ~BondZero();
+  virtual void compute(int, int);
+  void coeff(int, char **);
+  double equilibrium_distance(int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  double single(int, double, int, int, double &);
+
+ protected:
+  virtual void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Incorrect args for bond coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/