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fix_rx.h
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Thu, Jul 18, 15:35
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rLAMMPS lammps
fix_rx.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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle
(
rx
,
FixRX
)
#else
#ifndef LMP_FIX_RX_H
#define LMP_FIX_RX_H
#include "fix.h"
typedef
int
(
*
fnptr
)(
double
,
const
double
*
,
double
*
,
void
*
);
namespace
LAMMPS_NS
{
enum
{
ODE_LAMMPS_RK4
};
class
FixRX
:
public
Fix
{
public:
FixRX
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixRX
();
int
setmask
();
void
post_constructor
();
virtual
void
init
();
virtual
void
setup_pre_force
(
int
);
virtual
void
pre_force
(
int
);
protected:
int
pack_reverse_comm
(
int
,
int
,
double
*
);
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
);
int
pack_forward_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_forward_comm
(
int
,
int
,
double
*
);
double
tmpArg
;
int
*
mol2param
;
// mapping from molecule to parameters
int
nreactions
;
// # of stored parameter sets
int
maxparam
;
// max # of parameter sets
struct
Param
{
double
cp
;
int
ispecies
;
char
*
name
;
// names of unique molecules and interaction type
};
Param
*
params
;
// parameter set for an I-J-K interaction
int
nspecies
;
void
read_file
(
char
*
);
void
setupParams
();
double
*
Arr
,
*
nArr
,
*
Ea
,
*
tempExp
;
double
**
stoich
,
**
stoichReactants
,
**
stoichProducts
;
double
*
kR
;
void
rk4
(
int
);
class
PairDPDfdtEnergy
*
pairDPDE
;
double
*
dpdThetaLocal
;
double
*
sumWeights
;
void
computeLocalTemperature
();
int
localTempFlag
,
wtFlag
,
odeIntegrationFlag
;
double
sigFactor
;
int
rhs
(
double
,
const
double
*
,
double
*
,
void
*
);
private:
char
*
kineticsFile
;
char
*
id_fix_species
,
*
id_fix_species_old
;
class
FixPropertyAtom
*
fix_species
,
*
fix_species_old
;
// ODE Parameters
int
minSteps
;
//!< Minimum # of steps for the ODE solver(s).
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: fix rx cannot be combined with fix property/atom
Self-explanatory
E: Cannot open rx file %s
Self-explanatory
E: Exceeded the maximum number of species permitted in fix rx
Reduce the number of species in the fix rx reaction kinetics file
E: There are no rx species specified.
Self-explanatory
E: Must use pair_style dpd/fdt/energy with fix rx.
Self-explanatory
E: fix rx requires fix eos/table/rx to be specified.
Self-explanatory
E: Missing parameters in reaction kinetic equation.
Self-explanatory
E: Potential file has duplicate entry.
Self-explanatory
E: Computed concentration in RK4 solver is < -1.0e-10.
Self-explanatory: Adjust settings for the RK4 solver.
*/
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