implement deprecated styles for bond, angle, dihedral, and improper

src/angle_deprecated.cpp

@@ -0,0 +1,57 @@
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include <cstring>
+#include "angle_deprecated.h"
+#include "angle_hybrid.h"
+#include "comm.h"
+#include "force.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+static void writemsg(LAMMPS *lmp, const char *msg, int abend=1)
+{
+  if (lmp->comm->me == 0) {
+    if (lmp->screen) fputs(msg,lmp->screen);
+    if (lmp->logfile) fputs(msg,lmp->logfile);
+  }
+  if (abend)
+    lmp->error->all(FLERR,"This angle style is no longer available");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleDeprecated::settings(int, char **)
+{
+  const char *my_style = force->angle_style;
+
+  // hybrid substyles are created in AngleHybrid::settings(), so when this is
+  // called, our style was just added at the end of the list of substyles
+
+  if (strncmp(my_style,"hybrid",6) == 0) {
+    AngleHybrid *hybrid = (AngleHybrid *)force->angle;
+    my_style = hybrid->keywords[hybrid->nstyles];
+  }
+
+  if (strcmp(my_style,"DEPRECATED") == 0) {
+    writemsg(lmp,"\nAngle style 'DEPRECATED' is a dummy style\n\n",0);
+
+  }
+}  
+
+

src/angle_deprecated.h

@@ -0,0 +1,48 @@
+/* -*- 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 ANGLE_CLASS
+
+AngleStyle(DEPRECATED,AngleDeprecated)
+
+#else
+
+#ifndef LMP_ANGLE_DEPRECATED_H
+#define LMP_ANGLE_DEPRECATED_H
+
+#include "angle.h"
+
+namespace LAMMPS_NS {
+
+class AngleDeprecated : public Angle {
+ public:
+  AngleDeprecated(class LAMMPS *lmp) : Angle(lmp) {}
+  virtual ~AngleDeprecated() {}
+
+  virtual void compute(int, int) {}
+  virtual void settings(int, char **);
+  virtual void coeff(int, char **) {}
+  virtual double equilibrium_angle(int) { return 0.0; }
+  virtual void write_restart(FILE *) {}
+  virtual void read_restart(FILE *) {}
+  virtual double single(int, int, int, int) { return 0.0; }
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/

src/bond_deprecated.cpp

@@ -0,0 +1,57 @@
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include <cstring>
+#include "bond_deprecated.h"
+#include "bond_hybrid.h"
+#include "comm.h"
+#include "force.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+static void writemsg(LAMMPS *lmp, const char *msg, int abend=1)
+{
+  if (lmp->comm->me == 0) {
+    if (lmp->screen) fputs(msg,lmp->screen);
+    if (lmp->logfile) fputs(msg,lmp->logfile);
+  }
+  if (abend)
+    lmp->error->all(FLERR,"This bond style is no longer available");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondDeprecated::settings(int, char **)
+{
+  const char *my_style = force->bond_style;
+
+  // hybrid substyles are created in BondHybrid::settings(), so when this is
+  // called, our style was just added at the end of the list of substyles
+
+  if (strncmp(my_style,"hybrid",6) == 0) {
+    BondHybrid *hybrid = (BondHybrid *)force->bond;
+    my_style = hybrid->keywords[hybrid->nstyles];
+  }
+
+  if (strcmp(my_style,"DEPRECATED") == 0) {
+    writemsg(lmp,"\nBond style 'DEPRECATED' is a dummy style\n\n",0);
+
+  }
+}  
+
+

src/bond_deprecated.h

@@ -0,0 +1,48 @@
+/* -*- 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(DEPRECATED,BondDeprecated)
+
+#else
+
+#ifndef LMP_BOND_DEPRECATED_H
+#define LMP_BOND_DEPRECATED_H
+
+#include "bond.h"
+
+namespace LAMMPS_NS {
+
+class BondDeprecated : public Bond {
+ public:
+  BondDeprecated(class LAMMPS *lmp) : Bond(lmp) {}
+  virtual ~BondDeprecated() {}
+
+  virtual void compute(int, int) {}
+  virtual void settings(int, char **);
+  virtual void coeff(int, char **) {}
+  virtual double equilibrium_distance(int) { return 0.0; }
+  virtual void write_restart(FILE *) {}
+  virtual void read_restart(FILE *) {}
+  virtual double single(int, double, int, int, double &) { return 0.0; }
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/

src/dihedral_deprecated.cpp

@@ -0,0 +1,57 @@
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include <cstring>
+#include "dihedral_deprecated.h"
+#include "dihedral_hybrid.h"
+#include "comm.h"
+#include "force.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+static void writemsg(LAMMPS *lmp, const char *msg, int abend=1)
+{
+  if (lmp->comm->me == 0) {
+    if (lmp->screen) fputs(msg,lmp->screen);
+    if (lmp->logfile) fputs(msg,lmp->logfile);
+  }
+  if (abend)
+    lmp->error->all(FLERR,"This dihedral style is no longer available");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralDeprecated::settings(int, char **)
+{
+  const char *my_style = force->dihedral_style;
+
+  // hybrid substyles are created in DihedralHybrid::settings(), so when this is
+  // called, our style was just added at the end of the list of substyles
+
+  if (strncmp(my_style,"hybrid",6) == 0) {
+    DihedralHybrid *hybrid = (DihedralHybrid *)force->dihedral;
+    my_style = hybrid->keywords[hybrid->nstyles];
+  }
+
+  if (strcmp(my_style,"DEPRECATED") == 0) {
+    writemsg(lmp,"\nDihedral style 'DEPRECATED' is a dummy style\n\n",0);
+
+  }
+}  
+
+

src/dihedral_deprecated.h

@@ -0,0 +1,46 @@
+/* -*- 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 DIHEDRAL_CLASS
+
+DihedralStyle(DEPRECATED,DihedralDeprecated)
+
+#else
+
+#ifndef LMP_DIHEDRAL_DEPRECATED_H
+#define LMP_DIHEDRAL_DEPRECATED_H
+
+#include "dihedral.h"
+
+namespace LAMMPS_NS {
+
+class DihedralDeprecated : public Dihedral {
+ public:
+  DihedralDeprecated(class LAMMPS *lmp) : Dihedral(lmp) {}
+  virtual ~DihedralDeprecated() {}
+
+  virtual void compute(int, int) {}
+  virtual void settings(int, char **);
+  virtual void coeff(int, char **) {}
+  virtual void write_restart(FILE *) {}
+  virtual void read_restart(FILE *) {}
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/

src/improper_deprecated.cpp

@@ -0,0 +1,57 @@
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include <cstring>
+#include "improper_deprecated.h"
+#include "improper_hybrid.h"
+#include "comm.h"
+#include "force.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+static void writemsg(LAMMPS *lmp, const char *msg, int abend=1)
+{
+  if (lmp->comm->me == 0) {
+    if (lmp->screen) fputs(msg,lmp->screen);
+    if (lmp->logfile) fputs(msg,lmp->logfile);
+  }
+  if (abend)
+    lmp->error->all(FLERR,"This improper style is no longer available");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperDeprecated::settings(int, char **)
+{
+  const char *my_style = force->improper_style;
+
+  // hybrid substyles are created in ImproperHybrid::settings(), so when this is
+  // called, our style was just added at the end of the list of substyles
+
+  if (strncmp(my_style,"hybrid",6) == 0) {
+    ImproperHybrid *hybrid = (ImproperHybrid *)force->improper;
+    my_style = hybrid->keywords[hybrid->nstyles];
+  }
+
+  if (strcmp(my_style,"DEPRECATED") == 0) {
+    writemsg(lmp,"\nImproper style 'DEPRECATED' is a dummy style\n\n",0);
+
+  }
+}  
+
+

src/improper_deprecated.h

@@ -0,0 +1,46 @@
+/* -*- 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 IMPROPER_CLASS
+
+ImproperStyle(DEPRECATED,ImproperDeprecated)
+
+#else
+
+#ifndef LMP_IMPROPER_DEPRECATED_H
+#define LMP_IMPROPER_DEPRECATED_H
+
+#include "improper.h"
+
+namespace LAMMPS_NS {
+
+class ImproperDeprecated : public Improper {
+ public:
+  ImproperDeprecated(class LAMMPS *lmp) : Improper(lmp) {}
+  virtual ~ImproperDeprecated() {}
+
+  virtual void compute(int, int) {}
+  virtual void settings(int, char **);
+  virtual void coeff(int, char **) {}
+  virtual void write_restart(FILE *) {}
+  virtual void read_restart(FILE *) {}
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/

src/pair_deprecated.h

@@ -42,43 +42,4 @@ class PairDeprecated : public Pair {
 
 /* ERROR/WARNING messages:
 
-E: Not all pairs processed in pair_style list
-
-Not all interacting pairs for which coefficients were found. This can be intentional
-and then you need to set the 'nocheck' option. If not, it usually means that the
-communication cutoff is too small. This can be ameliorated by either increasing
-the cutoff in the pair_style command or the communication cutoff.
-
-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: Cannot open pair list file
-
-Self-explanatory.  The file with the list of pairs cannot be open for reading.
-Check the path and permissions.
-
-E: Incorrectly formatted ...
-
-Self-explanatory.  The content of the pair list file does not match the documented
-format. Please re-read the documentation and carefully compare it to your file.
-
-E: Unknown pair list potential style
-
-Self-explanatory.  You requested a potential type that is not yet implemented or have a typo.
-
-E: Incorrect args for pair coefficients
-
-Self-explanatory.  Check the input script or data file.
-
-E: Pair style list requires atom IDs
-
-Self-explanatory.  The pairs in the list are identified via atom IDs, so they need to be present.
-
-E: Pair style list requires an atom map
-
-Self-explanatory.  Atoms are looked up via an atom map. Create one using the atom_style map command.
-
 */