/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories LAMMPS development team: developers@lammps.org 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 // clang-format off FixStyle(ave/time,FixAveTime); // clang-format on #else #ifndef LMP_FIX_AVE_TIME_H #define LMP_FIX_AVE_TIME_H #include "fix.h" #include namespace LAMMPS_NS { class FixAveTime : public Fix { public: FixAveTime(class LAMMPS *, int, char **); ~FixAveTime() override; int setmask() override; void init() override; void setup(int) override; void end_of_step() override; int modify_param(int, char **) override; double compute_scalar() override; double compute_vector(int) override; double compute_array(int, int) override; private: struct value_t { int which; // type of data: COMPUTE, FIX, VARIABLE int argindex; // 1-based index if data is vector, else 0 int varlen; // 1 if value is from variable-length compute int offcol; std::string id; // compute/fix/variable ID std::string keyword; // column keyword in output union { class Compute *c; class Fix *f; int v; } val; }; std::vector values; int nvalues, nrepeat, nfreq, irepeat; bigint nvalid, nvalid_last; FILE *fp; int nrows; int any_variable_length; int all_variable_length; int lockforever; bool yaml_flag, yaml_header; int ave, nwindow, startstep, mode; int noff, overwrite; int *offlist; char *format, *format_user; char *title1, *title2, *title3; bigint filepos; std::map key2col; int norm, iwindow, window_limit; double *vector; double *vector_total; double **vector_list; double *column; double **array; double **array_total; double ***array_list; int column_length(int); void invoke_scalar(bigint); void invoke_vector(bigint); void options(int, int, char **); void allocate_arrays(); bigint nextvalid(); }; } // namespace LAMMPS_NS #endif #endif