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lammps/src/USER-DPD/fix_rx.h
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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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