1 /* -*- c++ -*- ---------------------------------------------------------- 2 LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator 3 https://www.lammps.org/, Sandia National Laboratories 4 Steve Plimpton, sjplimp@sandia.gov 5 6 Copyright (2003) Sandia Corporation. Under the terms of Contract 7 DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains 8 certain rights in this software. This software is distributed under 9 the GNU General Public License. 10 11 See the README file in the top-level LAMMPS directory. 12 ------------------------------------------------------------------------- */ 13 14 #ifdef FIX_CLASS 15 // clang-format off 16 FixStyle(ave/histo,FixAveHisto); 17 // clang-format on 18 #else 19 20 #ifndef LMP_FIX_AVE_HISTO_H 21 #define LMP_FIX_AVE_HISTO_H 22 23 #include "fix.h" 24 25 namespace LAMMPS_NS { 26 27 class FixAveHisto : public Fix { 28 public: 29 FixAveHisto(class LAMMPS *, int, char **); 30 virtual ~FixAveHisto(); 31 int setmask(); 32 void init(); 33 void setup(int); 34 virtual void end_of_step(); 35 double compute_vector(int); 36 double compute_array(int, int); 37 38 protected: 39 int me, nvalues; 40 int nrepeat, nfreq, irepeat; 41 bigint nvalid, nvalid_last; 42 int *which, *argindex, *value2index; 43 char **ids; 44 FILE *fp; 45 double lo, hi, binsize, bininv; 46 int kind, beyond, overwrite; 47 long filepos; 48 49 double stats[4], stats_total[4], stats_all[4]; 50 double **stats_list; 51 52 int nbins; 53 double *bin, *bin_total, *bin_all; 54 double **bin_list; 55 double *coord; 56 57 double *vector; 58 int maxatom; 59 60 int ave, nwindow, startstep, mode; 61 char *title1, *title2, *title3; 62 int iwindow, window_limit; 63 64 void bin_one(double); 65 void bin_vector(int, double *, int); 66 void bin_atoms(double *, int); 67 void options(int, int, char **); 68 bigint nextvalid(); 69 }; 70 71 } // namespace LAMMPS_NS 72 73 #endif 74 #endif 75 76 /* ERROR/WARNING messages: 77 78 E: Illegal ... command 79 80 Self-explanatory. Check the input script syntax and compare to the 81 documentation for the command. You can use -echo screen as a 82 command-line option when running LAMMPS to see the offending line. 83 84 E: No values in fix ave/histo command 85 86 UNDOCUMENTED 87 88 E: Fix ave/histo input is invalid compute 89 90 Self-explanatory. 91 92 E: Fix ave/histo input is invalid fix 93 94 Self-explanatory. 95 96 E: Fix ave/histo input is invalid variable 97 98 Self-explanatory. 99 100 E: Fix ave/histo inputs are not all global, peratom, or local 101 102 All inputs in a single fix ave/histo command must be of the 103 same style. 104 105 E: Fix ave/histo cannot input per-atom values in scalar mode 106 107 Self-explanatory. 108 109 E: Fix ave/histo cannot input local values in scalar mode 110 111 Self-explanatory. 112 113 E: Compute ID for fix ave/histo does not exist 114 115 Self-explanatory. 116 117 E: Fix ave/histo compute does not calculate a global scalar 118 119 Self-explanatory. 120 121 E: Fix ave/histo compute does not calculate a global vector 122 123 Self-explanatory. 124 125 E: Fix ave/histo compute vector is accessed out-of-range 126 127 Self-explanatory. 128 129 E: Fix ave/histo compute does not calculate a global array 130 131 Self-explanatory. 132 133 E: Fix ave/histo compute array is accessed out-of-range 134 135 Self-explanatory. 136 137 E: Fix ave/histo compute does not calculate per-atom values 138 139 Self-explanatory. 140 141 E: Fix ave/histo compute does not calculate a per-atom vector 142 143 Self-explanatory. 144 145 E: Fix ave/histo compute does not calculate a per-atom array 146 147 Self-explanatory. 148 149 E: Fix ave/histo compute does not calculate local values 150 151 Self-explanatory. 152 153 E: Fix ave/histo compute does not calculate a local vector 154 155 Self-explanatory. 156 157 E: Fix ave/histo compute does not calculate a local array 158 159 Self-explanatory. 160 161 E: Fix ID for fix ave/histo does not exist 162 163 Self-explanatory. 164 165 E: Fix ave/histo fix does not calculate a global scalar 166 167 Self-explanatory. 168 169 E: Fix ave/histo fix does not calculate a global vector 170 171 Self-explanatory. 172 173 E: Fix ave/histo fix vector is accessed out-of-range 174 175 Self-explanatory. 176 177 E: Fix for fix ave/histo not computed at compatible time 178 179 Fixes generate their values on specific timesteps. Fix ave/histo is 180 requesting a value on a non-allowed timestep. 181 182 E: Fix ave/histo fix does not calculate a global array 183 184 Self-explanatory. 185 186 E: Fix ave/histo fix array is accessed out-of-range 187 188 Self-explanatory. 189 190 E: Fix ave/histo fix does not calculate per-atom values 191 192 Self-explanatory. 193 194 E: Fix ave/histo fix does not calculate a per-atom vector 195 196 Self-explanatory. 197 198 E: Fix ave/histo fix does not calculate a per-atom array 199 200 Self-explanatory. 201 202 E: Fix ave/histo fix does not calculate local values 203 204 Self-explanatory. 205 206 E: Fix ave/histo fix does not calculate a local vector 207 208 Self-explanatory. 209 210 E: Fix ave/histo fix does not calculate a local array 211 212 Self-explanatory. 213 214 E: Variable name for fix ave/histo does not exist 215 216 Self-explanatory. 217 218 E: Fix ave/histo variable is not equal-style variable 219 220 UNDOCUMENTED 221 222 E: Fix ave/histo variable is not vector-style variable 223 224 UNDOCUMENTED 225 226 E: Fix ave/histo variable cannot be indexed 227 228 UNDOCUMENTED 229 230 E: Fix ave/histo variable is not atom-style variable 231 232 UNDOCUMENTED 233 234 E: Error writing file header 235 236 Something in the output to the file triggered an error. 237 238 E: Invalid timestep reset for fix ave/histo 239 240 Resetting the timestep has invalidated the sequence of timesteps this 241 fix needs to process. 242 243 E: Error writing out histogram data 244 245 Something in the output to the file triggered an error. 246 247 E: Cannot open fix ave/histo file %s 248 249 The specified file cannot be opened. Check that the path and name are 250 correct. 251 252 */ 253