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pair_reax_fortran.h
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Sun, Oct 6, 21:21
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rLAMMPS lammps
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
*
,
int
*
);
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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