Commit 2b0e4747 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

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

parent 65ebbdad

src/angle_deprecated.cpp

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/* ----------------------------------------------------------------------

   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

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/* -*- 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

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/* ----------------------------------------------------------------------

   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

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Original line number Diff line number Diff line 
/* -*- 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

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Original line number Diff line number Diff line 
/* ----------------------------------------------------------------------

   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);



  }

}

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