/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, 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 DUMP_CLASS // clang-format off DumpStyle(custom,DumpCustom); // clang-format on #else #ifndef LMP_DUMP_CUSTOM_H #define LMP_DUMP_CUSTOM_H #include "dump.h" namespace LAMMPS_NS { class DumpCustom : public Dump { public: DumpCustom(class LAMMPS *, int, char **); virtual ~DumpCustom(); const char *MAGIC_STRING = "DUMPCUSTOM"; const int FORMAT_REVISION = 0x0002; const int ENDIAN = 0x0001; protected: int nevery; // dump frequency for output int iregion; // -1 if no region, else which region char *idregion; // region ID int nthresh; // # of defined thresholds int nthreshlast; // # of defined thresholds with value = LAST // int *thresh_array; // array to threshold on for each nthresh int *thresh_op; // threshold operation for each nthresh double *thresh_value; // threshold value for each nthresh int *thresh_last; // for threshold value = LAST, // index into thresh_fix // -1 if not LAST, value is numeric // class FixStore **thresh_fix; // stores values for each threshold LAST char **thresh_fixID; // IDs of thresh_fixes int *thresh_first; // 1 the first time a FixStore values accessed int expand; // flag for whether field args were expanded char **earg; // field names with wildcard expansion int nargnew; // size of earg // int *vtype; // type of each vector (INT, DOUBLE) char **vformat; // format string for each vector element // char *columns; // column labels // int nchoose; // # of selected atoms int maxlocal; // size of atom selection and variable arrays int *choose; // local indices of selected atoms double *dchoose; // value for each atom to threshold against int *clist; // compressed list of indices of selected atoms int nfield; // # of keywords listed by user int ioptional; // index of start of optional args // int *field2index; // which compute,fix,variable,custom calcs this field int *argindex; // index into compute,fix,custom per-atom data // 0 for per-atom vector, 1-N for cols of per-atom array // int ncompute; // # of Computes accessed by dump char **id_compute; // their IDs class Compute **compute; // list of ptrs to the Computes // int nfix; // # of Fixes used by dump char **id_fix; // their IDs class Fix **fix; // list of ptrs to the Fixes // int nvariable; // # of Variables used by dump char **id_variable; // their names int *variable; // list of Variable indices in Variable class double **vbuf; // local storage for variable evaluation // int ncustom; // # of Custom atom properties used by dump char **id_custom; // their names int *custom; // list of Custom indices in Atom class int *custom_flag; // list of IVEC,DVEC,IARRAY,DARRAY styles // int ntypes; // # of atom types char **typenames; // array of element names for each type // private methods virtual void init_style(); virtual void write_header(bigint); int count(); void pack(tagint *); virtual int convert_string(int, double *); virtual void write_data(int, double *); double memory_usage(); int parse_fields(int, char **); int add_compute(const char *); int add_fix(const char *); int add_variable(const char *); int add_custom(const char *, int); virtual int modify_param(int, char **); void header_format_binary(); void header_unit_style_binary(); void header_time_binary(); void header_columns_binary(); void format_magic_string_binary(); void format_endian_binary(); void format_revision_binary(); typedef void (DumpCustom::*FnPtrHeader)(bigint); FnPtrHeader header_choice; // ptr to write header functions void header_binary(bigint); void header_binary_triclinic(bigint); void header_item(bigint); void header_item_triclinic(bigint); typedef int (DumpCustom::*FnPtrConvert)(int, double *); FnPtrConvert convert_choice; // ptr to convert data functions int convert_image(int, double *); int convert_noimage(int, double *); typedef void (DumpCustom::*FnPtrWrite)(int, double *); FnPtrWrite write_choice; // ptr to write data functions void write_binary(int, double *); void write_string(int, double *); void write_lines(int, double *); // customize by adding a method prototype typedef void (DumpCustom::*FnPtrPack)(int); FnPtrPack *pack_choice; // ptrs to pack functions void pack_compute(int); void pack_fix(int); void pack_variable(int); void pack_custom(int); void pack_id(int); void pack_molecule(int); void pack_proc(int); void pack_procp1(int); void pack_type(int); void pack_mass(int); void pack_x(int); void pack_y(int); void pack_z(int); void pack_xs(int); void pack_ys(int); void pack_zs(int); void pack_xs_triclinic(int); void pack_ys_triclinic(int); void pack_zs_triclinic(int); void pack_xu(int); void pack_yu(int); void pack_zu(int); void pack_xu_triclinic(int); void pack_yu_triclinic(int); void pack_zu_triclinic(int); void pack_xsu(int); void pack_ysu(int); void pack_zsu(int); void pack_xsu_triclinic(int); void pack_ysu_triclinic(int); void pack_zsu_triclinic(int); void pack_ix(int); void pack_iy(int); void pack_iz(int); void pack_vx(int); void pack_vy(int); void pack_vz(int); void pack_fx(int); void pack_fy(int); void pack_fz(int); void pack_q(int); void pack_mux(int); void pack_muy(int); void pack_muz(int); void pack_mu(int); void pack_radius(int); void pack_diameter(int); void pack_omegax(int); void pack_omegay(int); void pack_omegaz(int); void pack_angmomx(int); void pack_angmomy(int); void pack_angmomz(int); void pack_tqx(int); void pack_tqy(int); void pack_tqz(int); }; } // namespace LAMMPS_NS #endif #endif /* ERROR/WARNING messages: E: No dump custom arguments specified The dump custom command requires that atom quantities be specified to output to dump file. 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: Invalid attribute in dump custom command Self-explanatory. E: Dump_modify format line is too short UNDOCUMENTED E: Could not find dump custom compute ID Self-explanatory. E: Could not find dump custom fix ID Self-explanatory. E: Dump custom and fix not computed at compatible times The fix must produce per-atom quantities on timesteps that dump custom needs them. E: Could not find dump custom variable name Self-explanatory. E: Could not find custom per-atom property ID Self-explanatory. E: Region ID for dump custom does not exist Self-explanatory. E: Compute used in dump between runs is not current The compute was not invoked on the current timestep, therefore it cannot be used in a dump between runs. E: Threshold for an atom property that isn't allocated A dump threshold has been requested on a quantity that is not defined by the atom style used in this simulation. E: Dumping an atom property that isn't allocated The chosen atom style does not define the per-atom quantity being dumped. E: Dump custom compute does not compute per-atom info Self-explanatory. E: Dump custom compute does not calculate per-atom vector Self-explanatory. E: Dump custom compute does not calculate per-atom array Self-explanatory. E: Dump custom compute vector is accessed out-of-range Self-explanatory. E: Dump custom fix does not compute per-atom info Self-explanatory. E: Dump custom fix does not compute per-atom vector Self-explanatory. E: Dump custom fix does not compute per-atom array Self-explanatory. E: Dump custom fix vector is accessed out-of-range Self-explanatory. E: Dump custom variable is not atom-style variable Only atom-style variables generate per-atom quantities, needed for dump output. E: Custom per-atom property ID is not floating point Self-explanatory. E: Custom per-atom property ID is not integer Self-explanatory. E: Dump_modify region ID does not exist Self-explanatory. E: Dump_modify int format does not contain d character UNDOCUMENTED E: Dump_modify element names do not match atom types UNDOCUMENTED E: Dump modify can only have one refresh UNDOCUMENTED E: Invalid attribute in dump modify command Self-explanatory. E: Could not find dump modify compute ID Self-explanatory. E: Dump modify compute ID does not compute per-atom info Self-explanatory. E: Dump modify compute ID does not compute per-atom vector Self-explanatory. E: Dump modify compute ID does not compute per-atom array Self-explanatory. E: Dump modify compute ID vector is not large enough Self-explanatory. E: Could not find dump modify fix ID Self-explanatory. E: Dump modify fix ID does not compute per-atom info Self-explanatory. E: Dump modify fix ID does not compute per-atom vector Self-explanatory. E: Dump modify fix ID does not compute per-atom array Self-explanatory. E: Dump modify fix ID vector is not large enough Self-explanatory. E: Could not find dump modify variable name Self-explanatory. E: Dump modify variable is not atom-style variable Self-explanatory. E: Could not find dump modify custom atom floating point property ID Self-explanatory. E: Could not find dump modify custom atom integer property ID Self-explanatory. E: Invalid dump_modify thresh attribute UNDOCUMENTED E: Invalid dump_modify thresh operator UNDOCUMENTED U: Dump_modify format string is too short There are more fields to be dumped in a line of output than your format string specifies. U: Dump modify element names do not match atom types Number of element names must equal number of atom types. U: Invalid dump_modify threshold operator Operator keyword used for threshold specification in not recognized. */