git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14790 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute_angle.cpp

@@ -0,0 +1,80 @@
+/* ----------------------------------------------------------------------
+   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 <mpi.h>
+#include <string.h>
+#include "compute_angle.h"
+#include "update.h"
+#include "force.h"
+#include "angle_hybrid.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeAngle::ComputeAngle(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 3) error->all(FLERR,"Illegal compute angle command");
+
+  vector_flag = 1;
+  extvector = 1;
+  peflag = 1;
+  timeflag = 1;
+
+  // check if bond style hybrid exists
+
+  angle = (AngleHybrid *) force->angle_match("hybrid");
+  if (!angle)
+    error->all(FLERR,"Angle style for compute angle command is not hybrid");
+  size_vector = nsub = angle->nstyles;
+  
+  emine = new double[nsub];
+  vector = new double[nsub];
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeAngle::~ComputeAngle()
+{
+  delete [] emine;
+  delete [] vector;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAngle::init()
+{
+  // recheck angle style in case it has been changed
+
+  angle = (AngleHybrid *) force->angle_match("hybrid");
+  if (!angle)
+    error->all(FLERR,"Angle style for compute angle command is not hybrid");
+  if (angle->nstyles != nsub) 
+    error->all(FLERR,"Angle style for compute angle command has changed");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeAngle::compute_vector()
+{
+  invoked_vector = update->ntimestep;
+  if (update->eflag_global != invoked_vector)
+    error->all(FLERR,"Energy was not tallied on needed timestep");
+
+  for (int i = 0; i < nsub; i++)
+    emine[i] = angle->styles[i]->energy;
+
+  MPI_Allreduce(emine,vector,nsub,MPI_DOUBLE,MPI_SUM,world);
+}

src/compute_angle.h

@@ -0,0 +1,67 @@
+/* -*- 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 COMPUTE_CLASS
+
+ComputeStyle(angle,ComputeAngle)
+
+#else
+
+#ifndef LMP_COMPUTE_ANGLE_H
+#define LMP_COMPUTE_ANGLE_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeAngle : public Compute {
+ public:
+  ComputeAngle(class LAMMPS *, int, char **);
+  ~ComputeAngle();
+  void init();
+  void compute_vector();
+
+ private:
+  int nsub;
+  class AngleHybrid *angle;
+  double *emine;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute bond must use group all
+
+Bond styles accumlate energy on all atoms.
+
+E: Unrecognized bond style in compute bond command
+
+Self-explanatory.
+
+E: Energy was not tallied on needed timestep
+
+You are using a thermo keyword that requires potentials to
+have tallied energy, but they didn't on this timestep.  See the
+variable doc page for ideas on how to make this work.
+
+*/

src/compute_dihedral.cpp

@@ -0,0 +1,82 @@
+/* ----------------------------------------------------------------------
+   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 <mpi.h>
+#include <string.h>
+#include "compute_dihedral.h"
+#include "update.h"
+#include "force.h"
+#include "dihedral_hybrid.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeDihedral::ComputeDihedral(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 3) error->all(FLERR,"Illegal compute dihedral command");
+
+  vector_flag = 1;
+  extvector = 1;
+  peflag = 1;
+  timeflag = 1;
+
+  // check if dihedral style hybrid exists
+
+  dihedral = (DihedralHybrid *) force->dihedral_match("hybrid");
+  if (!dihedral)
+    error->all(FLERR,
+               "Dihedral style for compute dihedral command is not hybrid");
+  size_vector = nsub = dihedral->nstyles;
+  
+  emine = new double[nsub];
+  vector = new double[nsub];
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeDihedral::~ComputeDihedral()
+{
+  delete [] emine;
+  delete [] vector;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeDihedral::init()
+{
+  // recheck dihedral style in case it has been changed
+
+  dihedral = (DihedralHybrid *) force->dihedral_match("hybrid");
+  if (!dihedral)
+    error->all(FLERR,
+               "Dihedral style for compute dihedral command is not hybrid");
+  if (dihedral->nstyles != nsub) 
+    error->all(FLERR,"Dihedral style for compute dihedral command has changed");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeDihedral::compute_vector()
+{
+  invoked_vector = update->ntimestep;
+  if (update->eflag_global != invoked_vector)
+    error->all(FLERR,"Energy was not tallied on needed timestep");
+
+  for (int i = 0; i < nsub; i++)
+    emine[i] = dihedral->styles[i]->energy;
+
+  MPI_Allreduce(emine,vector,nsub,MPI_DOUBLE,MPI_SUM,world);
+}

src/compute_dihedral.h

@@ -0,0 +1,67 @@
+/* -*- 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 COMPUTE_CLASS
+
+ComputeStyle(dihedral,ComputeDihedral)
+
+#else
+
+#ifndef LMP_COMPUTE_DIHEDRAL_H
+#define LMP_COMPUTE_DIHEDRAL_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeDihedral : public Compute {
+ public:
+  ComputeDihedral(class LAMMPS *, int, char **);
+  ~ComputeDihedral();
+  void init();
+  void compute_vector();
+
+ private:
+  int nsub;
+  class DihedralHybrid *dihedral;
+  double *emine;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute bond must use group all
+
+Bond styles accumlate energy on all atoms.
+
+E: Unrecognized bond style in compute bond command
+
+Self-explanatory.
+
+E: Energy was not tallied on needed timestep
+
+You are using a thermo keyword that requires potentials to
+have tallied energy, but they didn't on this timestep.  See the
+variable doc page for ideas on how to make this work.
+
+*/

src/compute_improper.cpp

@@ -0,0 +1,82 @@
+/* ----------------------------------------------------------------------
+   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 <mpi.h>
+#include <string.h>
+#include "compute_improper.h"
+#include "update.h"
+#include "force.h"
+#include "improper_hybrid.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeImproper::ComputeImproper(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 3) error->all(FLERR,"Illegal compute improper command");
+
+  vector_flag = 1;
+  extvector = 1;
+  peflag = 1;
+  timeflag = 1;
+
+  // check if improper style hybrid exists
+
+  improper = (ImproperHybrid *) force->improper_match("hybrid");
+  if (!improper)
+    error->all(FLERR,
+               "Improper style for compute improper command is not hybrid");
+  size_vector = nsub = improper->nstyles;
+  
+  emine = new double[nsub];
+  vector = new double[nsub];
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeImproper::~ComputeImproper()
+{
+  delete [] emine;
+  delete [] vector;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeImproper::init()
+{
+  // recheck improper style in case it has been changed
+
+  improper = (ImproperHybrid *) force->improper_match("hybrid");
+  if (!improper)
+    error->all(FLERR,
+               "Improper style for compute improper command is not hybrid");
+  if (improper->nstyles != nsub) 
+    error->all(FLERR,"Improper style for compute improper command has changed");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeImproper::compute_vector()
+{
+  invoked_vector = update->ntimestep;
+  if (update->eflag_global != invoked_vector)
+    error->all(FLERR,"Energy was not tallied on needed timestep");
+
+  for (int i = 0; i < nsub; i++)
+    emine[i] = improper->styles[i]->energy;
+
+  MPI_Allreduce(emine,vector,nsub,MPI_DOUBLE,MPI_SUM,world);
+}

src/compute_improper.h

@@ -0,0 +1,67 @@
+/* -*- 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 COMPUTE_CLASS
+
+ComputeStyle(improper,ComputeImproper)
+
+#else
+
+#ifndef LMP_COMPUTE_IMPROPER_H
+#define LMP_COMPUTE_IMPROPER_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeImproper : public Compute {
+ public:
+  ComputeImproper(class LAMMPS *, int, char **);
+  ~ComputeImproper();
+  void init();
+  void compute_vector();
+
+ private:
+  int nsub;
+  class ImproperHybrid *improper;
+  double *emine;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute bond must use group all
+
+Bond styles accumlate energy on all atoms.
+
+E: Unrecognized bond style in compute bond command
+
+Self-explanatory.
+
+E: Energy was not tallied on needed timestep
+
+You are using a thermo keyword that requires potentials to
+have tallied energy, but they didn't on this timestep.  See the
+variable doc page for ideas on how to make this work.
+
+*/

src/force.cpp

@@ -558,7 +558,7 @@ Improper *Force::improper_match(const char *style)
 {
   if (strcmp(improper_style,style) == 0) return improper;
   else if (strcmp(improper_style,"hybrid") == 0) {
-    ImproperHybrid *hybrid = (ImproperHybrid *) bond;
+    ImproperHybrid *hybrid = (ImproperHybrid *) improper;
     for (int i = 0; i < hybrid->nstyles; i++)
       if (strcmp(hybrid->keywords[i],style) == 0) return hybrid->styles[i];
   }