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lammps/src/REAX/pair_reax_fortran.h
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pair_reax_fortran.h
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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.
------------------------------------------------------------------------- */
// machine-specific C++ -> Fortran calling syntax
// It defines the FORTRAN macro for converting variable and function
// names from FORTRAN to C. Different compilers do this in different
// ways. The default is add an underscore to the lower case string.
// Other definitions of the macro can be invoked by defining the
// corresponding macro at compile time using -D e.g. -D_IBM
// CONS(a,b) should return ab, the concatenation of its arguments.
// If compiler is using strict ISO C standards, the ## works.
// Otherwise try the old /**/ trick and test.
// If that fails, you will need to figure out
// a definition for the FORTRAN macro that works on your machine.
#if __STDC__
#define CONS(a,b) a##b
#else
#define CONS(a,b) a/**/b
#warning "The following declaration is a test of the CONS macro."
#warning "If it fails with an error, pair_reax_fortran.h must be modified by hand."
static int my_apples_my_oranges = 1;
static int my_applesoroanges = CONS(my_apples,_my_oranges);
#endif
#ifdef _IBM
#define FORTRAN(lcname,ucname) lcname
#endif
#ifdef _F2C_LINUX
#define FORTRAN(lcname,ucname) CONS(lcname,__)
#endif
#ifndef FORTRAN
#define FORTRAN(lcname,ucname) CONS(lcname,_)
#endif
// hard-wired array sizes set in Fortran library
// accesses include file from Fortran library
#include "reax_defs.h"
class ReaxParams {
public:
enum {nneighmax=NNEIGHMAXDEF,
nat=NATDEF,
nattot=NATTOTDEF,
nsort=NSORTDEF,
mbond=MBONDDEF,
nbomax=NBOMAXDEF,
};
};
// data structures corresponding to values in Fortran library
extern struct {
double abo[ReaxParams::nat];
} FORTRAN(cbkabo,CBKABO);
extern struct {
double bo[ReaxParams::nbomax];
} FORTRAN(cbkbo,CBKBO);
extern struct {
double c[3*ReaxParams::nat]; double cglobal[3*ReaxParams::nattot];
int itag[ReaxParams::nat];
} FORTRAN(cbkc,CBKC);
extern struct {
double ch[ReaxParams::nat];
} FORTRAN(cbkch,CBKCH);
extern struct {
double chi[ReaxParams::nsort];
double eta[ReaxParams::nsort];
double gam[ReaxParams::nsort];
} FORTRAN(cbkchb,CBKCHB);
extern struct {
double d[3*ReaxParams::nat]; double estrain[ReaxParams::nat];
} FORTRAN(cbkd,CBKD);
extern struct {
double atomvirial[6*ReaxParams::nat];
double virial[6];
int Lvirial;
int Latomvirial;
} FORTRAN(cbkvirial,CBKVIRIAL);
extern struct {
int ia[ReaxParams::nat*(ReaxParams::mbond+3)];
int iag[ReaxParams::nat*(ReaxParams::mbond+3)];
} FORTRAN(cbkia,CBKIA);
extern struct {
double vlp[ReaxParams::nat];
double dvlpdsbo[ReaxParams::nat];
} FORTRAN(cbklonpar,CBKLONPAR);
extern struct {
int nubon1[ReaxParams::nat*(ReaxParams::mbond)];
int nubon2[ReaxParams::nat*(ReaxParams::mbond)];
} FORTRAN(cbknubon2,CBKNUBON2);
extern struct {
int nvl1[ReaxParams::nneighmax * ReaxParams::nat];
int nvl2[ReaxParams::nneighmax * ReaxParams::nat];
int nvpair;
int nvlself;
} FORTRAN(cbkpairs,CBKPAIRS);
extern struct {
int nvlbo[ReaxParams::nneighmax * ReaxParams::nat];
} FORTRAN(cbknvlbo,CBKNVLBO);
extern struct {
int nvlown[ReaxParams::nneighmax * ReaxParams::nat];
} FORTRAN(cbknvlown,CBKNVLOWN);
extern struct {
char qa[20*ReaxParams::nattot+10];
} FORTRAN(cbkqa,CBKQA);
extern struct {
double eb;
double eoop;
double epen;
double estrc;
double deda[3];
double pressu;
double efi;
double elp;
double emol;
double ea;
double eres;
double et;
double eradbo;
double ev;
double eco;
double ecoa;
double ehb;
double sw;
double ew;
double ep;
double ekin;
} FORTRAN(cbkenergies,CBKENERGIES);
extern struct {
double tset;
double dseed;
double tempmd;
double ts2;
double ts22;
int nmolo;
int nmolo5;
int nbon;
int na;
int namov;
int na_local;
} FORTRAN(rsmall,RSMALL);
// external routines provided by Fortran library
extern "C" void FORTRAN(readc,READC)();
extern "C" void FORTRAN(reaxinit,REAXINIT)();
extern "C" void FORTRAN(ffinpt,FFINPT)();
extern "C" void FORTRAN(tap7th,TAP7TH)();
extern "C" void FORTRAN(taper,TAPER)(double*,double*);
extern "C" void FORTRAN(readgeo,READGEO)();
extern "C" void FORTRAN(srtatom,SRTATOM)();
extern "C" void FORTRAN(vlist,VLIST) ();
extern "C" void FORTRAN(srtbon1,SRTBON1)(int*,int*,double*);
extern "C" void FORTRAN(molec,MOLEC)();
extern "C" void FORTRAN(encalc,ENCALC)();
extern "C" void FORTRAN(getswb,GETSWB)(double*);
extern "C" void FORTRAN(getswa,GETSWA)(double*);
extern "C" void FORTRAN(getvrange,GET_VRANGE)(double*);
extern "C" void FORTRAN(getnvlist,GET_NVLIST)(int*);
extern "C" void FORTRAN(getvlbora,GETVLBORA)(double*);
extern "C" void FORTRAN(cgsolve,CGSOLVE)
(int*,double*,int*,double*,double*,int*);
extern "C" void FORTRAN(getnval,GETNVAL)(int*);
extern "C" void FORTRAN(getntor,GETNTOR)(int*);
extern "C" void FORTRAN(getnhb,GETNHB)(int*);
extern "C" void FORTRAN(getnbonall,GETNBONALL)(int*);
extern "C" void FORTRAN(getnneighmax,GETNNEIGHMAX)(int*);
extern "C" void FORTRAN(getnat,GETNAT)(int*);
extern "C" void FORTRAN(getnattot,GETNATTOT)(int*);
extern "C" void FORTRAN(getnsort,GETNSORT)(int*);
extern "C" void FORTRAN(getmbond,GETMBOND)(int*);
extern "C" void FORTRAN(getnso,GETNSO)(int*);
extern "C" void FORTRAN(setngeofor,SETNGEOFOR)(int*);
extern "C" void FORTRAN(mdsav,MDSAV)(int*);
extern "C" void FORTRAN(getnsbmax,GETNSBMAX)(int*);
extern "C" void FORTRAN(getnsbma2,GETNSBMA2)(int*);
extern "C" void FORTRAN(getcutof3,GETCUTOF3)(double*);
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