git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10721 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/RIGID/compute_erotate_rigid.cpp

@@ -0,0 +1,75 @@
+/* ----------------------------------------------------------------------
+   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_erotate_rigid.h"
+#include "update.h"
+#include "modify.h"
+#include "fix.h"
+#include "fix_rigid.h"
+#include "fix_rigid_small.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeERotateRigid::ComputeERotateRigid(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 4) error->all(FLERR,"Illegal compute erotate/rigid command");
+
+  scalar_flag = 1;
+  extscalar = 1;
+
+  int n = strlen(arg[3]) + 1;
+  rfix = new char[n];
+  strcpy(rfix,arg[3]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeERotateRigid::~ComputeERotateRigid()
+{
+  delete [] rfix;
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeERotateRigid::init()
+{
+  irfix = modify->find_fix(rfix);
+  if (irfix < 0) 
+    error->all(FLERR,"Fix ID for compute erotate/rigid does not exist");
+
+  int flag = 1;
+  if (strcmp(modify->fix[irfix]->style,"rigid/small") == 0) flag = 0;
+  else if (strstr(modify->fix[irfix]->style,"rigid")) flag = 0;
+  if (flag) error->all(FLERR,"Compute ke/rigid with non-rigid fix-ID");
+}
+
+/* ---------------------------------------------------------------------- */
+
+double ComputeERotateRigid::compute_scalar()
+{
+  invoked_scalar = update->ntimestep;
+
+  if (strcmp(modify->fix[irfix]->style,"rigid/small") == 0)
+    scalar = ((FixRigidSmall *) modify->fix[irfix])->extract_erotational();
+  else if (strstr(modify->fix[irfix]->style,"rigid"))
+    scalar = ((FixRigid *) modify->fix[irfix])->extract_erotational();
+
+  return scalar;
+}

src/RIGID/compute_erotate_rigid.h

@@ -0,0 +1,56 @@
+/* ----------------------------------------------------------------------
+   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(erotate/rigid,ComputeERotateRigid)
+
+#else
+
+#ifndef LMP_COMPUTE_EROTATE_RIGID_H
+#define LMP_COMPUTE_EROTATE_RIGID_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeERotateRigid : public Compute {
+ public:
+  ComputeERotateRigid(class LAMMPS *, int, char **);
+  ~ComputeERotateRigid();
+  void init();
+  double compute_scalar();
+
+ private:
+  int irfix;
+  char *rfix;
+};
+
+}
+
+#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 erotate/sphere requires atom style sphere
+
+Self-explanatory.
+
+*/

src/RIGID/compute_ke_rigid.cpp

@@ -0,0 +1,73 @@
+/* ----------------------------------------------------------------------
+   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_ke_rigid.h"
+#include "update.h"
+#include "modify.h"
+#include "fix.h"
+#include "fix_rigid.h"
+#include "fix_rigid_small.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputeKERigid::ComputeKERigid(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 4) error->all(FLERR,"Illegal compute ke/rigid command");
+
+  scalar_flag = 1;
+  extscalar = 1;
+
+  int n = strlen(arg[3]) + 1;
+  rfix = new char[n];
+  strcpy(rfix,arg[3]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputeKERigid::~ComputeKERigid()
+{
+  delete [] rfix;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeKERigid::init()
+{
+  irfix = modify->find_fix(rfix);
+  if (irfix < 0) error->all(FLERR,"Fix ID for compute ke/rigid does not exist");
+
+  int flag = 1;
+  if (strcmp(modify->fix[irfix]->style,"rigid/small") == 0) flag = 0;
+  else if (strstr(modify->fix[irfix]->style,"rigid")) flag = 0;
+  if (flag) error->all(FLERR,"Compute ke/rigid with non-rigid fix-ID");
+}
+
+/* ---------------------------------------------------------------------- */
+
+double ComputeKERigid::compute_scalar()
+{
+  invoked_scalar = update->ntimestep;
+
+  if (strcmp(modify->fix[irfix]->style,"rigid/small") == 0)
+    scalar = ((FixRigidSmall *) modify->fix[irfix])->extract_ke();
+  else if (strstr(modify->fix[irfix]->style,"rigid"))
+    scalar = ((FixRigid *) modify->fix[irfix])->extract_ke();
+
+  return scalar;
+}

src/RIGID/compute_ke_rigid.h

@@ -0,0 +1,52 @@
+/* ----------------------------------------------------------------------
+   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(ke/rigid,ComputeKERigid)
+
+#else
+
+#ifndef LMP_COMPUTE_KE_RIGID_H
+#define LMP_COMPUTE_KE_RIGID_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeKERigid : public Compute {
+ public:
+  ComputeKERigid(class LAMMPS *, int, char **);
+  ~ComputeKERigid();
+  void init();
+  double compute_scalar();
+
+ private:
+  int irfix;
+  char *rfix;
+};
+
+}
+
+#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.
+
+*/