lammps-sys 0.6.0

/* ----------------------------------------------------------------------
   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 "force.h"
#include <cstdlib>
#include <cstring>
#include <cctype>
#include "style_bond.h"
#include "style_angle.h"
#include "style_dihedral.h"
#include "style_improper.h"
#include "style_pair.h"
#include "style_kspace.h"
#include "comm.h"
#include "pair.h"
#include "pair_hybrid.h"
#include "pair_hybrid_overlay.h"
#include "bond.h"
#include "bond_hybrid.h"
#include "angle.h"
#include "dihedral.h"
#include "improper.h"
#include "kspace.h"
#include "error.h"
#include "utils.h"

using namespace LAMMPS_NS;

#define MAXLINE 1024

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

Force::Force(LAMMPS *lmp) : Pointers(lmp)
{
  newton = newton_pair = newton_bond = 1;

  special_lj[0] = special_coul[0] = 1.0;
  special_lj[1] = special_lj[2] = special_lj[3] = 0.0;
  special_coul[1] = special_coul[2] = special_coul[3] = 0.0;
  special_angle = special_dihedral = 0;
  special_extra = 0;

  dielectric = 1.0;
  qqr2e_lammps_real = 332.06371;          // these constants are toggled
  qqr2e_charmm_real = 332.0716;           // by new CHARMM pair styles

  pair = NULL;
  bond = NULL;
  angle = NULL;
  dihedral = NULL;
  improper = NULL;
  kspace = NULL;

  char *str = (char *) "none";
  int n = strlen(str) + 1;
  pair_style = new char[n];
  strcpy(pair_style,str);
  bond_style = new char[n];
  strcpy(bond_style,str);
  angle_style = new char[n];
  strcpy(angle_style,str);
  dihedral_style = new char[n];
  strcpy(dihedral_style,str);
  improper_style = new char[n];
  strcpy(improper_style,str);
  kspace_style = new char[n];
  strcpy(kspace_style,str);

  pair_restart = NULL;
  create_factories();
}

void _noopt Force::create_factories()
{
  // fill pair map with pair styles listed in style_pair.h

  pair_map = new PairCreatorMap();

#define PAIR_CLASS
#define PairStyle(key,Class) \
  (*pair_map)[#key] = &pair_creator<Class>;
#include "style_pair.h"
#undef PairStyle
#undef PAIR_CLASS

  bond_map = new BondCreatorMap();

#define BOND_CLASS
#define BondStyle(key,Class) \
  (*bond_map)[#key] = &bond_creator<Class>;
#include "style_bond.h"
#undef BondStyle
#undef BOND_CLASS

  angle_map = new AngleCreatorMap();

#define ANGLE_CLASS
#define AngleStyle(key,Class) \
  (*angle_map)[#key] = &angle_creator<Class>;
#include "style_angle.h"
#undef AngleStyle
#undef ANGLE_CLASS

  dihedral_map = new DihedralCreatorMap();

#define DIHEDRAL_CLASS
#define DihedralStyle(key,Class) \
  (*dihedral_map)[#key] = &dihedral_creator<Class>;
#include "style_dihedral.h"
#undef DihedralStyle
#undef DIHEDRAL_CLASS

  improper_map = new ImproperCreatorMap();

#define IMPROPER_CLASS
#define ImproperStyle(key,Class) \
  (*improper_map)[#key] = &improper_creator<Class>;
#include "style_improper.h"
#undef ImproperStyle
#undef IMPROPER_CLASS

  kspace_map = new KSpaceCreatorMap();

#define KSPACE_CLASS
#define KSpaceStyle(key,Class) \
  (*kspace_map)[#key] = &kspace_creator<Class>;
#include "style_kspace.h"
#undef KSpaceStyle
#undef KSPACE_CLASS
}

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

Force::~Force()
{
  delete [] pair_style;
  delete [] bond_style;
  delete [] angle_style;
  delete [] dihedral_style;
  delete [] improper_style;
  delete [] kspace_style;

  delete [] pair_restart;

  if (pair) delete pair;
  if (bond) delete bond;
  if (angle) delete angle;
  if (dihedral) delete dihedral;
  if (improper) delete improper;
  if (kspace) delete kspace;

  pair = NULL;
  bond = NULL;
  angle = NULL;
  dihedral = NULL;
  improper = NULL;
  kspace = NULL;

  delete pair_map;
  delete bond_map;
  delete angle_map;
  delete dihedral_map;
  delete improper_map;
  delete kspace_map;
}

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

void Force::init()
{
  qqrd2e = qqr2e/dielectric;

  // check if pair style must be specified after restart
  if (pair_restart) {
    if (!pair) {
      char msg[128];
      snprintf(msg,128,"Must re-specify non-restarted pair style (%s) "
               "after read_restart", pair_restart);
      error->all(FLERR,msg);
    }
  }

  if (kspace) kspace->init();         // kspace must come before pair
  if (pair) pair->init();             // so g_ewald is defined
  if (bond) bond->init();
  if (angle) angle->init();
  if (dihedral) dihedral->init();
  if (improper) improper->init();
}

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

void Force::setup()
{
  if (pair) pair->setup();
}

/* ----------------------------------------------------------------------
   create a pair style, called from input script or restart file
------------------------------------------------------------------------- */

void Force::create_pair(const char *style, int trysuffix)
{
  delete [] pair_style;
  if (pair) delete pair;
  if (pair_restart) delete [] pair_restart;
  pair_style = NULL;
  pair = NULL;
  pair_restart = NULL;

  int sflag;
  pair = new_pair(style,trysuffix,sflag);
  store_style(pair_style,style,sflag);
}

/* ----------------------------------------------------------------------
   generate a pair class
   if trysuffix = 1, try first with suffix1/2 appended
   return sflag = 0 for no suffix added, 1 or 2 for suffix1/2 added
------------------------------------------------------------------------- */

Pair *Force::new_pair(const char *style, int trysuffix, int &sflag)
{
  if (trysuffix && lmp->suffix_enable) {
    if (lmp->suffix) {
      sflag = 1;
      char estyle[256];
      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
      if (pair_map->find(estyle) != pair_map->end()) {
        PairCreator pair_creator = (*pair_map)[estyle];
        return pair_creator(lmp);
      }
    }
    if (lmp->suffix2) {
      sflag = 2;
      char estyle[256];
      snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
      if (pair_map->find(estyle) != pair_map->end()) {
        PairCreator pair_creator = (*pair_map)[estyle];
        return pair_creator(lmp);
      }
    }
  }

  sflag = 0;
  if (strcmp(style,"none") == 0) return NULL;
  if (pair_map->find(style) != pair_map->end()) {
    PairCreator pair_creator = (*pair_map)[style];
    return pair_creator(lmp);
  }

  error->all(FLERR,utils::check_packages_for_style("pair",style,lmp).c_str());

  return NULL;
}

/* ----------------------------------------------------------------------
   one instance per pair style in style_pair.h
------------------------------------------------------------------------- */

template <typename T>
Pair *Force::pair_creator(LAMMPS *lmp)
{
  return new T(lmp);
}

/* ----------------------------------------------------------------------
   return ptr to Pair class if matches word or matches hybrid sub-style
   if exact, then style name must be exact match to word
   if not exact, style name must contain word
   if nsub > 0, match Nth hybrid sub-style
   return NULL if no match or if nsub=0 and multiple sub-styles match
------------------------------------------------------------------------- */

Pair *Force::pair_match(const char *word, int exact, int nsub)
{
  int iwhich,count;

  if (exact && strcmp(pair_style,word) == 0) return pair;
  else if (!exact && utils::strmatch(pair_style,word)) return pair;
  else if (utils::strmatch(pair_style,"^hybrid")) {
    PairHybrid *hybrid = (PairHybrid *) pair;
    count = 0;
    for (int i = 0; i < hybrid->nstyles; i++)
      if ((exact && strcmp(hybrid->keywords[i],word) == 0) ||
          (!exact && utils::strmatch(hybrid->keywords[i],word))) {
        iwhich = i;
        count++;
        if (nsub == count) return hybrid->styles[iwhich];
      }
    if (count == 1) return hybrid->styles[iwhich];
  }

  return NULL;
}

/* ----------------------------------------------------------------------
   return style name of Pair class that matches Pair ptr
   called by Neighbor::print_neigh_info()
   return NULL if no match
------------------------------------------------------------------------- */

char *Force::pair_match_ptr(Pair *ptr)
{
  if (ptr == pair) return pair_style;

  if (utils::strmatch(pair_style,"^hybrid")) {
    PairHybrid *hybrid = (PairHybrid *) pair;
    for (int i = 0; i < hybrid->nstyles; i++)
      if (ptr == hybrid->styles[i]) return hybrid->keywords[i];
  }

  return NULL;
}

/* ----------------------------------------------------------------------
   create a bond style, called from input script or restart file
------------------------------------------------------------------------- */

void Force::create_bond(const char *style, int trysuffix)
{
  delete [] bond_style;
  if (bond) delete bond;

  int sflag;
  bond = new_bond(style,trysuffix,sflag);
  store_style(bond_style,style,sflag);
}

/* ----------------------------------------------------------------------
   generate a bond class, fist with suffix appended
------------------------------------------------------------------------- */

Bond *Force::new_bond(const char *style, int trysuffix, int &sflag)
{
  if (trysuffix && lmp->suffix_enable) {
    if (lmp->suffix) {
      sflag = 1;
      char estyle[256];
      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
      if (bond_map->find(estyle) != bond_map->end()) {
        BondCreator bond_creator = (*bond_map)[estyle];
        return bond_creator(lmp);
      }
    }

    if (lmp->suffix2) {
      sflag = 2;
      char estyle[256];
      snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
      if (bond_map->find(estyle) != bond_map->end()) {
        BondCreator bond_creator = (*bond_map)[estyle];
        return bond_creator(lmp);
      }
    }
  }

  sflag = 0;
  if (strcmp(style,"none") == 0) return NULL;
  if (bond_map->find(style) != bond_map->end()) {
    BondCreator bond_creator = (*bond_map)[style];
    return bond_creator(lmp);
  }

  error->all(FLERR,utils::check_packages_for_style("bond",style,lmp).c_str());

  return NULL;
}

/* ----------------------------------------------------------------------
   one instance per bond style in style_bond.h
------------------------------------------------------------------------- */

template <typename T>
Bond *Force::bond_creator(LAMMPS *lmp)
{
  return new T(lmp);
}

/* ----------------------------------------------------------------------
   return ptr to current bond class or hybrid sub-class if matches style
------------------------------------------------------------------------- */

Bond *Force::bond_match(const char *style)
{
  if (strcmp(bond_style,style) == 0) return bond;
  else if (strcmp(bond_style,"hybrid") == 0) {
    BondHybrid *hybrid = (BondHybrid *) bond;
    for (int i = 0; i < hybrid->nstyles; i++)
      if (strcmp(hybrid->keywords[i],style) == 0) return hybrid->styles[i];
  }
  return NULL;
}

/* ----------------------------------------------------------------------
   create an angle style, called from input script or restart file
------------------------------------------------------------------------- */

void Force::create_angle(const char *style, int trysuffix)
{
  delete [] angle_style;
  if (angle) delete angle;

  int sflag;
  angle = new_angle(style,trysuffix,sflag);
  store_style(angle_style,style,sflag);
}

/* ----------------------------------------------------------------------
   generate an angle class
------------------------------------------------------------------------- */

Angle *Force::new_angle(const char *style, int trysuffix, int &sflag)
{
  if (trysuffix && lmp->suffix_enable) {
    if (lmp->suffix) {
      sflag = 1;
      char estyle[256];
      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
      if (angle_map->find(estyle) != angle_map->end()) {
        AngleCreator angle_creator = (*angle_map)[estyle];
        return angle_creator(lmp);
      }
    }

    if (lmp->suffix2) {
      sflag = 2;
      char estyle[256];
      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
      if (angle_map->find(estyle) != angle_map->end()) {
        AngleCreator angle_creator = (*angle_map)[estyle];
        return angle_creator(lmp);
      }
    }
  }

  sflag = 0;
  if (strcmp(style,"none") == 0) return NULL;
  if (angle_map->find(style) != angle_map->end()) {
    AngleCreator angle_creator = (*angle_map)[style];
    return angle_creator(lmp);
  }

  error->all(FLERR,utils::check_packages_for_style("angle",style,lmp).c_str());

  return NULL;
}

/* ----------------------------------------------------------------------
   one instance per angle style in style_angle.h
------------------------------------------------------------------------- */

template <typename T>
Angle *Force::angle_creator(LAMMPS *lmp)
{
  return new T(lmp);
}


/* ----------------------------------------------------------------------
   return ptr to current angle class or hybrid sub-class if matches style
------------------------------------------------------------------------- */

Angle *Force::angle_match(const char *style)
{
  if (strcmp(angle_style,style) == 0) return angle;
  else if (strcmp(angle_style,"hybrid") == 0) {
    AngleHybrid *hybrid = (AngleHybrid *) angle;
    for (int i = 0; i < hybrid->nstyles; i++)
      if (strcmp(hybrid->keywords[i],style) == 0) return hybrid->styles[i];
  }
  return NULL;
}

/* ----------------------------------------------------------------------
   create a dihedral style, called from input script or restart file
------------------------------------------------------------------------- */

void Force::create_dihedral(const char *style, int trysuffix)
{
  delete [] dihedral_style;
  if (dihedral) delete dihedral;

  int sflag;
  dihedral = new_dihedral(style,trysuffix,sflag);
  store_style(dihedral_style,style,sflag);
}

/* ----------------------------------------------------------------------
   generate a dihedral class
------------------------------------------------------------------------- */

Dihedral *Force::new_dihedral(const char *style, int trysuffix, int &sflag)
{
  if (trysuffix && lmp->suffix_enable) {
    if (lmp->suffix) {
      sflag = 1;
      char estyle[256];
      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
      if (dihedral_map->find(estyle) != dihedral_map->end()) {
        DihedralCreator dihedral_creator = (*dihedral_map)[estyle];
        return dihedral_creator(lmp);
      }
    }

    if (lmp->suffix2) {
      sflag = 2;
      char estyle[256];
      snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
      if (dihedral_map->find(estyle) != dihedral_map->end()) {
        DihedralCreator dihedral_creator = (*dihedral_map)[estyle];
        return dihedral_creator(lmp);
      }
    }
  }

  sflag = 0;
  if (strcmp(style,"none") == 0) return NULL;
  if (dihedral_map->find(style) != dihedral_map->end()) {
    DihedralCreator dihedral_creator = (*dihedral_map)[style];
    return dihedral_creator(lmp);
  }

  error->all(FLERR,utils::check_packages_for_style("dihedral",style,lmp).c_str());

  return NULL;
}

/* ----------------------------------------------------------------------
   one instance per dihedral style in style_dihedral.h
------------------------------------------------------------------------- */

template <typename T>
Dihedral *Force::dihedral_creator(LAMMPS *lmp)
{
  return new T(lmp);
}

/* ----------------------------------------------------------------------
   return ptr to current angle class or hybrid sub-class if matches style
------------------------------------------------------------------------- */

Dihedral *Force::dihedral_match(const char *style)
{
  if (strcmp(dihedral_style,style) == 0) return dihedral;
  else if (strcmp(dihedral_style,"hybrid") == 0) {
    DihedralHybrid *hybrid = (DihedralHybrid *) dihedral;
    for (int i = 0; i < hybrid->nstyles; i++)
      if (strcmp(hybrid->keywords[i],style) == 0) return hybrid->styles[i];
  }
  return NULL;
}

/* ----------------------------------------------------------------------
   create an improper style, called from input script or restart file
------------------------------------------------------------------------- */

void Force::create_improper(const char *style, int trysuffix)
{
  delete [] improper_style;
  if (improper) delete improper;

  int sflag;
  improper = new_improper(style,trysuffix,sflag);
  store_style(improper_style,style,sflag);
}

/* ----------------------------------------------------------------------
   generate a improper class
------------------------------------------------------------------------- */

Improper *Force::new_improper(const char *style, int trysuffix, int &sflag)
{
  if (trysuffix && lmp->suffix_enable) {
    if (lmp->suffix) {
      sflag = 1;
      char estyle[256];
      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
      if (improper_map->find(estyle) != improper_map->end()) {
        ImproperCreator improper_creator = (*improper_map)[estyle];
        return improper_creator(lmp);
      }
    }

    if (lmp->suffix2) {
      sflag = 2;
      char estyle[256];
      snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
      if (improper_map->find(estyle) != improper_map->end()) {
        ImproperCreator improper_creator = (*improper_map)[estyle];
        return improper_creator(lmp);
      }
    }
  }

  sflag = 0;
  if (strcmp(style,"none") == 0) return NULL;
  if (improper_map->find(style) != improper_map->end()) {
    ImproperCreator improper_creator = (*improper_map)[style];
    return improper_creator(lmp);
  }

  error->all(FLERR,utils::check_packages_for_style("improper",style,lmp).c_str());

  return NULL;
}

/* ----------------------------------------------------------------------
   one instance per improper style in style_improper.h
------------------------------------------------------------------------- */

template <typename T>
Improper *Force::improper_creator(LAMMPS *lmp)
{
  return new T(lmp);
}

/* ----------------------------------------------------------------------
   return ptr to current improper class or hybrid sub-class if matches style
------------------------------------------------------------------------- */

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 *) improper;
    for (int i = 0; i < hybrid->nstyles; i++)
      if (strcmp(hybrid->keywords[i],style) == 0) return hybrid->styles[i];
  }
  return NULL;
}

/* ----------------------------------------------------------------------
   new kspace style
------------------------------------------------------------------------- */

void Force::create_kspace(const char *style, int trysuffix)
{
  delete [] kspace_style;
  if (kspace) delete kspace;

  int sflag;
  kspace = new_kspace(style,trysuffix,sflag);
  store_style(kspace_style,style,sflag);

  if (comm->style == 1 && !kspace_match("ewald",0))
    error->all(FLERR,
               "Cannot yet use KSpace solver with grid with comm style tiled");
}

/* ----------------------------------------------------------------------
   generate a kspace class
------------------------------------------------------------------------- */

KSpace *Force::new_kspace(const char *style, int trysuffix, int &sflag)
{
  if (trysuffix && lmp->suffix_enable) {
    if (lmp->suffix) {
      sflag = 1;
      char estyle[256];
      snprintf(estyle,256,"%s/%s",style,lmp->suffix);
      if (kspace_map->find(estyle) != kspace_map->end()) {
        KSpaceCreator kspace_creator = (*kspace_map)[estyle];
        return kspace_creator(lmp);
      }
    }

    if (lmp->suffix2) {
      sflag = 1;
      char estyle[256];
      snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
      if (kspace_map->find(estyle) != kspace_map->end()) {
        KSpaceCreator kspace_creator = (*kspace_map)[estyle];
        return kspace_creator(lmp);
      }
    }
  }

  sflag = 0;
  if (strcmp(style,"none") == 0) return NULL;
  if (kspace_map->find(style) != kspace_map->end()) {
    KSpaceCreator kspace_creator = (*kspace_map)[style];
    return kspace_creator(lmp);
  }

  error->all(FLERR,utils::check_packages_for_style("kspace",style,lmp).c_str());

  return NULL;
}

/* ----------------------------------------------------------------------
   one instance per kspace style in style_kspace.h
------------------------------------------------------------------------- */

template <typename T>
KSpace *Force::kspace_creator(LAMMPS *lmp)
{
  return new T(lmp);
}

/* ----------------------------------------------------------------------
   return ptr to Kspace class if matches word
   if exact, then style name must be exact match to word
   if not exact, style name must contain word
   return NULL if no match
------------------------------------------------------------------------- */

KSpace *Force::kspace_match(const char *word, int exact)
{
  if (exact && strcmp(kspace_style,word) == 0) return kspace;
  else if (!exact && utils::strmatch(kspace_style,word)) return kspace;
  return NULL;
}

/* ----------------------------------------------------------------------
   store style name in str allocated here
   if sflag = 0, no suffix
   if sflag = 1/2, append suffix or suffix2 to style
------------------------------------------------------------------------- */

void Force::store_style(char *&str, const char *style, int sflag)
{
  if (sflag) {
    char estyle[256];
    if (sflag == 1) snprintf(estyle,256,"%s/%s",style,lmp->suffix);
    else snprintf(estyle,256,"%s/%s",style,lmp->suffix2);
    int n = strlen(estyle) + 1;
    str = new char[n];
    strcpy(str,estyle);
  } else {
    int n = strlen(style) + 1;
    str = new char[n];
    strcpy(str,style);
  }
}

/* ----------------------------------------------------------------------
   set special bond values
------------------------------------------------------------------------- */

void Force::set_special(int narg, char **arg)
{
  if (narg == 0) error->all(FLERR,"Illegal special_bonds command");

  // defaults, but do not reset special_extra

  special_lj[1] = special_lj[2] = special_lj[3] = 0.0;
  special_coul[1] = special_coul[2] = special_coul[3] = 0.0;
  special_angle = special_dihedral = 0;

  int iarg = 0;
  while (iarg < narg) {
    if (strcmp(arg[iarg],"amber") == 0) {
      if (iarg+1 > narg) error->all(FLERR,"Illegal special_bonds command");
      special_lj[1] = 0.0;
      special_lj[2] = 0.0;
      special_lj[3] = 0.5;
      special_coul[1] = 0.0;
      special_coul[2] = 0.0;
      special_coul[3] = 5.0/6.0;
      iarg += 1;
    } else if (strcmp(arg[iarg],"charmm") == 0) {
      if (iarg+1 > narg) error->all(FLERR,"Illegal special_bonds command");
      special_lj[1] = 0.0;
      special_lj[2] = 0.0;
      special_lj[3] = 0.0;
      special_coul[1] = 0.0;
      special_coul[2] = 0.0;
      special_coul[3] = 0.0;
      iarg += 1;
    } else if (strcmp(arg[iarg],"dreiding") == 0) {
      if (iarg+1 > narg) error->all(FLERR,"Illegal special_bonds command");
      special_lj[1] = 0.0;
      special_lj[2] = 0.0;
      special_lj[3] = 1.0;
      special_coul[1] = 0.0;
      special_coul[2] = 0.0;
      special_coul[3] = 1.0;
      iarg += 1;
    } else if (strcmp(arg[iarg],"fene") == 0) {
      if (iarg+1 > narg) error->all(FLERR,"Illegal special_bonds command");
      special_lj[1] = 0.0;
      special_lj[2] = 1.0;
      special_lj[3] = 1.0;
      special_coul[1] = 0.0;
      special_coul[2] = 1.0;
      special_coul[3] = 1.0;
      iarg += 1;
    } else if (strcmp(arg[iarg],"lj/coul") == 0) {
      if (iarg+4 > narg) error->all(FLERR,"Illegal special_bonds command");
      special_lj[1] = special_coul[1] = numeric(FLERR,arg[iarg+1]);
      special_lj[2] = special_coul[2] = numeric(FLERR,arg[iarg+2]);
      special_lj[3] = special_coul[3] = numeric(FLERR,arg[iarg+3]);
      iarg += 4;
    } else if (strcmp(arg[iarg],"lj") == 0) {
      if (iarg+4 > narg) error->all(FLERR,"Illegal special_bonds command");
      special_lj[1] = numeric(FLERR,arg[iarg+1]);
      special_lj[2] = numeric(FLERR,arg[iarg+2]);
      special_lj[3] = numeric(FLERR,arg[iarg+3]);
      iarg += 4;
    } else if (strcmp(arg[iarg],"coul") == 0) {
      if (iarg+4 > narg) error->all(FLERR,"Illegal special_bonds command");
      special_coul[1] = numeric(FLERR,arg[iarg+1]);
      special_coul[2] = numeric(FLERR,arg[iarg+2]);
      special_coul[3] = numeric(FLERR,arg[iarg+3]);
      iarg += 4;
    } else if (strcmp(arg[iarg],"angle") == 0) {
      if (iarg+2 > narg) error->all(FLERR,"Illegal special_bonds command");
      if (strcmp(arg[iarg+1],"no") == 0) special_angle = 0;
      else if (strcmp(arg[iarg+1],"yes") == 0) special_angle = 1;
      else error->all(FLERR,"Illegal special_bonds command");
      iarg += 2;
    } else if (strcmp(arg[iarg],"dihedral") == 0) {
      if (iarg+2 > narg) error->all(FLERR,"Illegal special_bonds command");
      if (strcmp(arg[iarg+1],"no") == 0) special_dihedral = 0;
      else if (strcmp(arg[iarg+1],"yes") == 0) special_dihedral = 1;
      else error->all(FLERR,"Illegal special_bonds command");
      iarg += 2;
    } else error->all(FLERR,"Illegal special_bonds command");
  }

  for (int i = 1; i <= 3; i++)
    if (special_lj[i] < 0.0 || special_lj[i] > 1.0 ||
        special_coul[i] < 0.0 || special_coul[i] > 1.0)
      error->all(FLERR,"Illegal special_bonds command");
}

/* ----------------------------------------------------------------------
   compute bounds implied by numeric str with a possible wildcard asterik
   1 = lower bound, nmax = upper bound
   5 possibilities:
     (1) i = i to i, (2) * = nmin to nmax,
     (3) i* = i to nmax, (4) *j = nmin to j, (5) i*j = i to j
   return nlo,nhi
------------------------------------------------------------------------- */

void Force::bounds(const char *file, int line, char *str,
                   int nmax, int &nlo, int &nhi, int nmin)
{
  char *ptr = strchr(str,'*');

  if (ptr == NULL) {
    nlo = nhi = atoi(str);
  } else if (strlen(str) == 1) {
    nlo = nmin;
    nhi = nmax;
  } else if (ptr == str) {
    nlo = nmin;
    nhi = atoi(ptr+1);
  } else if (strlen(ptr+1) == 0) {
    nlo = atoi(str);
    nhi = nmax;
  } else {
    nlo = atoi(str);
    nhi = atoi(ptr+1);
  }

  if (nlo < nmin || nhi > nmax || nlo > nhi)
    error->all(file,line,"Numeric index is out of bounds");
}

/* ----------------------------------------------------------------------
   compute bounds implied by numeric str with a possible wildcard asterik
   1 = lower bound, nmax = upper bound
   5 possibilities:
     (1) i = i to i, (2) * = nmin to nmax,
     (3) i* = i to nmax, (4) *j = nmin to j, (5) i*j = i to j
   return nlo,nhi
------------------------------------------------------------------------- */

void Force::boundsbig(const char *file, int line, char *str,
                      bigint nmax, bigint &nlo, bigint &nhi, bigint nmin)
{
  char *ptr = strchr(str,'*');

  if (ptr == NULL) {
    nlo = nhi = ATOBIGINT(str);
  } else if (strlen(str) == 1) {
    nlo = nmin;
    nhi = nmax;
  } else if (ptr == str) {
    nlo = nmin;
    nhi = ATOBIGINT(ptr+1);
  } else if (strlen(ptr+1) == 0) {
    nlo = ATOBIGINT(str);
    nhi = nmax;
  } else {
    nlo = ATOBIGINT(str);
    nhi = ATOBIGINT(ptr+1);
  }

  if (nlo < nmin || nhi > nmax || nlo > nhi)
    error->all(file,line,"Numeric index is out of bounds");
}

/* ----------------------------------------------------------------------
   read a floating point value from a string
   generate an error if not a legitimate floating point value
   called by various commands to check validity of their arguments
------------------------------------------------------------------------- */

double Force::numeric(const char *file, int line, char *str)
{
  int n = 0;

  if (str) n = strlen(str);
  if (n == 0)
    error->all(file,line,"Expected floating point parameter instead of"
               " NULL or empty string in input script or data file");

  for (int i = 0; i < n; i++) {
    if (isdigit(str[i])) continue;
    if (str[i] == '-' || str[i] == '+' || str[i] == '.') continue;
    if (str[i] == 'e' || str[i] == 'E') continue;
    char msg[256];
    snprintf(msg,256,"Expected floating point parameter instead of "
                    "'%s' in input script or data file",str);
    error->all(file,line,msg);
  }

  return atof(str);
}

/* ----------------------------------------------------------------------
   read an integer value from a string
   generate an error if not a legitimate integer value
   called by various commands to check validity of their arguments
------------------------------------------------------------------------- */

int Force::inumeric(const char *file, int line, char *str)
{
  int n = 0;

  if (str) n = strlen(str);
  if (n == 0)
    error->all(file,line,"Expected integer parameter instead of "
               "NULL or empty string in input script or data file");

  for (int i = 0; i < n; i++) {
    if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
    char msg[256];
    snprintf(msg,256,"Expected integer parameter instead of "
                    "'%s' in input script or data file",str);
    error->all(file,line,msg);
  }

  return atoi(str);
}

/* ----------------------------------------------------------------------
   read a big integer value from a string
   generate an error if not a legitimate integer value
   called by various commands to check validity of their arguments
------------------------------------------------------------------------- */

bigint Force::bnumeric(const char *file, int line, char *str)
{
  int n = 0;

  if (str) n = strlen(str);
  if (n == 0)
    error->all(file,line,"Expected integer parameter instead of "
               "NULL or empty string in input script or data file");

  for (int i = 0; i < n; i++) {
    if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
    char msg[256];
    snprintf(msg,256,"Expected integer parameter instead of "
                    "'%s' in input script or data file",str);
    error->all(file,line,msg);
  }

  return ATOBIGINT(str);
}

/* ----------------------------------------------------------------------
   read a tag integer value from a string
   generate an error if not a legitimate integer value
   called by various commands to check validity of their arguments
------------------------------------------------------------------------- */

tagint Force::tnumeric(const char *file, int line, char *str)
{
  int n = 0;

  if (str) n = strlen(str);
  if (n == 0)
    error->all(file,line,"Expected integer parameter instead of "
               "NULL or empty string in input script or data file");

  for (int i = 0; i < n; i++) {
    if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
    char msg[256];
    snprintf(msg,256,"Expected integer parameter instead of "
                    "'%s' in input script or data file",str);
    error->all(file,line,msg);
  }

  return ATOTAGINT(str);
}

/* ----------------------------------------------------------------------
   open a potential file as specified by name
   if fails, search in dir specified by env variable LAMMPS_POTENTIALS
------------------------------------------------------------------------- */

FILE *Force::open_potential(const char *name)
{
  FILE *fp;

  if (name == NULL) return NULL;

  // attempt to open file directly
  // if successful, return ptr

  fp = fopen(name,"r");
  if (fp) {
    if (comm->me == 0) potential_date(fp,name);
    rewind(fp);
    return fp;
  }

  // try the environment variable directory

  const char *path = getenv("LAMMPS_POTENTIALS");
  if (path == NULL) return NULL;

  const char *pot = potential_name(name);
  if (pot == NULL) return NULL;

  size_t len1 = strlen(path);
  size_t len2 = strlen(pot);
  char *newpath = new char[len1+len2+2];

  strcpy(newpath,path);
#if defined(_WIN32)
  newpath[len1] = '\\';
  newpath[len1+1] = 0;
#else
  newpath[len1] = '/';
  newpath[len1+1] = 0;
#endif
  strcat(newpath,pot);

  fp = fopen(newpath,"r");
  if (fp) {
    if (comm->me == 0) potential_date(fp,name);
    rewind(fp);
  }

  delete [] newpath;
  return fp;
}

/* ----------------------------------------------------------------------
   strip off leading part of path, return just the filename
------------------------------------------------------------------------- */

const char *Force::potential_name(const char *path)
{
  const char *pot;

  if (path == NULL) return NULL;

#if defined(_WIN32)
  // skip over the disk drive part of windows pathnames
  if (isalpha(path[0]) && path[1] == ':')
    path += 2;
#endif

  for (pot = path; *path != '\0'; ++path) {
#if defined(_WIN32)
    if ((*path == '\\') || (*path == '/')) pot = path + 1;
#else
    if (*path == '/') pot = path + 1;
#endif
  }

  return pot;
}

/* ----------------------------------------------------------------------
   read first line of potential file
   if has DATE field, print following word
------------------------------------------------------------------------- */

void Force::potential_date(FILE *fp, const char *name)
{
  char line[MAXLINE];
  char *ptr = fgets(line,MAXLINE,fp);
  if (ptr == NULL) return;

  char *word;
  word = strtok(line," \t\n\r\f");
  while (word) {
    if (strcmp(word,"DATE:") == 0) {
      word = strtok(NULL," \t\n\r\f");
      if (word == NULL) return;
      if (screen)
        fprintf(screen,"Reading potential file %s with DATE: %s\n",name,word);
      if (logfile)
        fprintf(logfile,"Reading potential file %s with DATE: %s\n",name,word);
      return;
    }
    word = strtok(NULL," \t\n\r\f");
  }
}

/* ----------------------------------------------------------------------
   memory usage of force classes
------------------------------------------------------------------------- */

bigint Force::memory_usage()
{
  bigint bytes = 0;
  if (pair) bytes += static_cast<bigint> (pair->memory_usage());
  if (bond) bytes += static_cast<bigint> (bond->memory_usage());
  if (angle) bytes += static_cast<bigint> (angle->memory_usage());
  if (dihedral) bytes += static_cast<bigint> (dihedral->memory_usage());
  if (improper) bytes += static_cast<bigint> (improper->memory_usage());
  if (kspace) bytes += static_cast<bigint> (kspace->memory_usage());
  return bytes;
}