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thermo.h
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thermo.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.
------------------------------------------------------------------------- */
#ifndef LMP_THERMO_H
#define LMP_THERMO_H
#include "pointers.h"
namespace LAMMPS_NS {
class Thermo : protected Pointers {
friend class WriteRestart; // accesses lostflag
friend class MinCG; // accesses compute_pe
public:
char *style;
int normflag; // 0 if do not normalize by atoms, 1 if normalize
int modified; // 1 if thermo_modify has been used, else 0
int cudable; // 1 if all computes used are cudable
Thermo(class LAMMPS *, int, char **);
~Thermo();
void init();
bigint lost_check();
void modify_params(int, char **);
void header();
void compute(int);
int evaluate_keyword(char *, double *);
private:
char *line;
char **keyword;
int *vtype;
int nfield,nfield_initial;
int me;
char **format,**format_user;
char *format_float_one_def,*format_float_multi_def;
char *format_int_one_def,*format_int_multi_def;
char *format_float_user,*format_int_user,*format_bigint_user;
char format_multi[128];
char format_bigint_one_def[8],format_bigint_multi_def[8];
int normvalue; // use this for normflag unless natoms = 0
int normuserflag; // 0 if user has not set, 1 if has
int normuser;
int firststep;
int lostflag,lostbefore;
int flushflag,lineflag;
double last_tpcpu,last_spcpu;
double last_time;
bigint last_step;
bigint natoms;
// data used by routines that compute single values
int ivalue; // integer value to print
double dvalue; // double value to print
bigint bivalue; // big integer value to print
int ifield; // which field in thermo output is being computed
int *field2index; // which compute,fix,variable calcs this field
int *argindex1; // indices into compute,fix scalar,vector
int *argindex2;
// data for keyword-specific Compute objects
// index = where they are in computes list
// id = ID of Compute objects
// Compute * = ptrs to the Compute objects
int index_temp,index_press_scalar,index_press_vector,index_pe;
char *id_temp,*id_press,*id_pe;
class Compute *temperature,*pressure,*pe;
int ncompute; // # of Compute objects called by thermo
char **id_compute; // their IDs
int *compute_which; // 0/1 if should call scalar() or vector()
class Compute **computes; // list of ptrs to the Compute objects
int nfix; // # of Fix objects called by thermo
char **id_fix; // their IDs
class Fix **fixes; // list of ptrs to the Fix objects
int nvariable; // # of variables evaulated by thermo
char **id_variable; // list of variable names
int *variables; // list of Variable indices
// private methods
void allocate();
void deallocate();
void parse_fields(char *);
int add_compute(const char *, int);
int add_fix(const char *);
int add_variable(const char *);
typedef void (Thermo::*FnPtr)();
void addfield(const char *, FnPtr, int);
FnPtr *vfunc; // list of ptrs to functions
void compute_compute(); // functions that compute a single value
void compute_fix(); // via calls to Compute,Fix,Variable classes
void compute_variable();
// functions that compute a single value
// customize a new keyword by adding a method prototype
void compute_step();
void compute_elapsed();
void compute_elapsed_long();
void compute_dt();
void compute_cpu();
void compute_tpcpu();
void compute_spcpu();
void compute_atoms();
void compute_temp();
void compute_press();
void compute_pe();
void compute_ke();
void compute_etotal();
void compute_enthalpy();
void compute_evdwl();
void compute_ecoul();
void compute_epair();
void compute_ebond();
void compute_eangle();
void compute_edihed();
void compute_eimp();
void compute_emol();
void compute_elong();
void compute_etail();
void compute_vol();
void compute_lx();
void compute_ly();
void compute_lz();
void compute_xlo();
void compute_xhi();
void compute_ylo();
void compute_yhi();
void compute_zlo();
void compute_zhi();
void compute_xy();
void compute_xz();
void compute_yz();
void compute_xlat();
void compute_ylat();
void compute_zlat();
void compute_pxx();
void compute_pyy();
void compute_pzz();
void compute_pxy();
void compute_pyz();
void compute_pxz();
void compute_fmax();
void compute_fnorm();
void compute_cella();
void compute_cellb();
void compute_cellc();
void compute_cellalpha();
void compute_cellbeta();
void compute_cellgamma();
};
}
#endif

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