251 lines
6.9 KiB
C++
251 lines
6.9 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifndef LMP_THERMO_H
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#define LMP_THERMO_H
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#include "pointers.h"
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#include <map>
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#include <mutex>
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namespace LAMMPS_NS {
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class Thermo : protected Pointers {
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friend class MinCG; // accesses compute_pe
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public:
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char *style;
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int normflag; // 0 if do not normalize by atoms, 1 if normalize
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int modified; // 1 if thermo_modify has been used, else 0
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int lostflag; // IGNORE,WARN,ERROR
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int lostbond; // ditto for atoms in bonds
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enum { IGNORE, WARN, ERROR };
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enum { INT, FLOAT, BIGINT };
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Thermo(class LAMMPS *, int, char **);
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~Thermo() override;
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void init();
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bigint lost_check();
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void modify_params(int, char **);
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void header();
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void footer();
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void compute(int);
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int evaluate_keyword(const std::string &, double *);
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// for accessing cached thermo and related data
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void lock_cache();
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void unlock_cache();
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const int *get_line() const { return &nline; }
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const char *get_image_fname() const { return image_fname.c_str(); }
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const int *get_nfield() const { return &nfield; }
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const bigint *get_timestep() const { return &ntimestep; }
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const std::vector<multitype> &get_fields() const { return field_data; }
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const std::vector<std::string> &get_keywords() const { return keyword; }
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void set_line(int _nline) { nline = _nline; }
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void set_image_fname(const std::string &fname) { image_fname = fname; }
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private:
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int nfield, nfield_initial;
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int *vtype;
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int triclinic_general; // set by thermo_modify
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std::string line;
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std::vector<std::string> keyword, format, format_column_user, keyword_user;
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std::string format_line_user, format_float_user, format_int_user, format_bigint_user;
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std::map<std::string, int> key2col;
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std::vector<multitype> field_data;
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int normvalue; // use this for normflag unless natoms = 0
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int normuserflag; // 0 if user has not set, 1 if has
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int normuser;
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int firststep;
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int lostbefore, warnbefore;
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int flushflag, lineflag;
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double last_tpcpu, last_spcpu;
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double last_time;
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bigint last_step;
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bigint natoms;
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bigint ntimestep;
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int nline;
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std::string image_fname;
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// mutex for locking the cache
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std::mutex *cache_mutex;
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// data used by routines that compute single values
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int ivalue; // integer value to print
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double dvalue; // double value to print
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bigint bivalue; // big integer value to print
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int ifield; // which field in thermo output is being computed
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int *field2index; // which compute,fix,variable calcs this field
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int *argindex1; // indices into compute,fix scalar,vector
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int *argindex2;
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// data for keyword-specific Compute objects
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// index = where they are in computes list
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// id = ID of Compute objects
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// Compute * = ptrs to the Compute objects
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int index_temp, index_press_scalar, index_press_vector, index_pe;
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class Compute *temperature, *pressure, *pe;
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double press_tensor[3][3];
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int ncompute; // # of Compute objects called by thermo
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char **id_compute; // their IDs
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int *compute_which; // 0/1/2 if should call scalar,vector,array
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class Compute **computes; // list of ptrs to the Compute objects
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int nfix; // # of Fix objects called by thermo
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char **id_fix; // their IDs
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class Fix **fixes; // list of ptrs to the Fix objects
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int nvariable; // # of variables evaluated by thermo
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char **id_variable; // list of variable names
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int *variables; // list of Variable indices
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// private methods
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void allocate();
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void deallocate();
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void parse_fields(const std::string &);
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int add_compute(const char *, int);
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int add_fix(const char *);
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int add_variable(const char *);
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void check_temp(const std::string &);
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void check_pe(const std::string &);
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void check_press_scalar(const std::string &);
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void check_press_vector(const std::string &);
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typedef void (Thermo::*FnPtr)();
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void addfield(const char *, FnPtr, int);
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FnPtr *vfunc; // list of ptrs to functions
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void compute_compute(); // functions that compute a single value
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void compute_fix(); // via calls to Compute,Fix,Variable classes
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void compute_variable();
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// functions that compute a single value
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// customize a new keyword by adding a method prototype
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void compute_step();
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void compute_elapsed();
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void compute_elapsed_long();
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void compute_dt();
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void compute_time();
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void compute_cpu();
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void compute_tpcpu();
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void compute_spcpu();
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void compute_cpuremain();
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void compute_part();
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void compute_timeremain();
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void compute_atoms();
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void compute_temp();
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void compute_press();
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void compute_pe();
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void compute_ke();
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void compute_etotal();
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void compute_evdwl();
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void compute_ecoul();
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void compute_epair();
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void compute_ebond();
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void compute_eangle();
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void compute_edihed();
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void compute_eimp();
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void compute_emol();
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void compute_elong();
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void compute_etail();
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void compute_enthalpy();
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void compute_ecouple();
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void compute_econserve();
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void compute_vol();
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void compute_density();
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void compute_lx();
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void compute_ly();
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void compute_lz();
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void compute_xlo();
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void compute_xhi();
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void compute_ylo();
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void compute_yhi();
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void compute_zlo();
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void compute_zhi();
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void compute_xy();
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void compute_xz();
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void compute_yz();
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void compute_avecx();
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void compute_avecy();
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void compute_avecz();
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void compute_bvecx();
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void compute_bvecy();
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void compute_bvecz();
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void compute_cvecx();
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void compute_cvecy();
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void compute_cvecz();
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void compute_xlat();
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void compute_ylat();
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void compute_zlat();
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void compute_cella();
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void compute_cellb();
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void compute_cellc();
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void compute_cellalpha();
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void compute_cellbeta();
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void compute_cellgamma();
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void compute_pxx();
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void compute_pyy();
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void compute_pzz();
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void compute_pxy();
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void compute_pyz();
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void compute_pxz();
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void compute_pxx_triclinic_general();
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void compute_pyy_triclinic_general();
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void compute_pzz_triclinic_general();
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void compute_pxy_triclinic_general();
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void compute_pxz_triclinic_general();
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void compute_pyz_triclinic_general();
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void compute_bonds();
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void compute_angles();
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void compute_dihedrals();
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void compute_impropers();
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void compute_fmax();
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void compute_fnorm();
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void compute_nbuild();
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void compute_ndanger();
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};
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} // namespace LAMMPS_NS
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#endif
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