reaxff_defs.h

/* -*- c++ -*- ----------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   https://www.lammps.org/ 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: Hasan Metin Aktulga, Purdue University
   (now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)

   Heavily modified and adapted for LAMMPS by the LAMMPS developers.
------------------------------------------------------------------------- */

#ifndef LMP_REAXFF_DEFS_H
#define LMP_REAXFF_DEFS_H

#if defined(__IBMC__)
#define inline __inline__
#endif /*IBMC*/

#define SQR(x)        ((x)*(x))
#define CUBE(x)       ((x)*(x)*(x))
#define DEG2RAD(a)    ((a)*constPI/180.0)
#define RAD2DEG(a)    ((a)*180.0/constPI)
#define MAX3(x,y,z)   MAX(MAX(x,y), z)

#define constPI        3.14159265
#define C_ele          332.06371
#define EV_to_KCALpMOL 14.400000   // ElectronVolt --> KCAL per MOLe
#define KCALpMOL_to_EV 23.02       // 23.060549 //KCAL per MOLe --> ElectronVolt

#define HB_THRESHOLD   1e-2  // 0.01

#define REAX_MIN_CAP    50
#define REAX_MIN_NBRS   100
#define MIN_HENTRIES    100
#define MAX_BONDS       30
#define MIN_BONDS       25
#define REAX_MIN_HBONDS 25
#define MIN_3BODIES     1000
#define REAX_SAFE_ZONE  1.2
#define REAX_SAFER_ZONE 1.4
#define DANGER_ZONE     0.90
#define LOOSE_ZONE      0.75

#define MAXREAXBOND 24 /* used in fix_reaxff_bonds.cpp and pair_reaxff.cpp */
#define MAXSPECBOND 24 /* used in fix_reaxff_species.cpp and pair_reaxff.cpp */

#define REAX_MAX_3BODY_PARAM    5
#define REAX_MAX_4BODY_PARAM    5

namespace ReaxFF
{
  /******************* ENUMERATORS *************************/
  enum {BONDS, THREE_BODIES, HBONDS, FAR_NBRS, LIST_N};
  enum {TYP_BOND, TYP_THREE_BODY, TYP_HBOND, TYP_FAR_NEIGHBOR, TYP_N};
}

#endif