void FixAveTime::invoke_vector(bigint ntimestep) { int i,j,m; // first sample within single Nfreq epoch // zero out arrays that accumulate over many samples, but not across epochs // invoke setup_chunks() to determine current nchunk // re-allocate per-chunk arrays if needed // invoke lock() in two cases: // if nrepeat > 1: so nchunk cannot change until Nfreq epoch is over, // will be unlocked on last repeat of this Nfreq // if ave = RUNNING/WINDOW and not yet locked: // set forever, will be unlocked in fix destructor // wrap setup_chunks in clearstep/addstep b/c it may invoke computes // both nevery and nfreq are future steps, // since call below to cchunk->ichunk() // does not re-invoke internal cchunk compute on this same step if (irepeat == 0) { if (any_variable_length) { modify->clearstep_compute(); int nrows_new = column_length(1); modify->addstep_compute(ntimestep+nevery); modify->addstep_compute(ntimestep+nfreq); if (all_variable_length && nrows_new != nrows) { nrows = nrows_new; memory->destroy(column); memory->create(column,nrows,"ave/time:column"); allocate_arrays(); } bigint ntimestep = update->ntimestep; int lockforever_flag = 0; for (i = 0; i < nvalues; i++) { if (!varlen[i]) continue; if (nrepeat > 1 && ave == ONE) { Compute *compute = modify->compute[value2index[i]]; compute->lock(this,ntimestep,ntimestep+(nrepeat-1)*nevery); } else if ((ave == RUNNING || ave == WINDOW) && !lockforever) { Compute *compute = modify->compute[value2index[i]]; compute->lock(this,update->ntimestep,-1); lockforever_flag = 1; } } if (lockforever_flag) lockforever = 1; } for (i = 0; i < nrows; i++) for (j = 0; j < nvalues; j++) array[i][j] = 0.0; } // accumulate results of computes,fixes,variables to local copy // compute/fix/variable may invoke computes so wrap with clear/add modify->clearstep_compute(); for (j = 0; j < nvalues; j++) { m = value2index[j]; // invoke compute if not previously invoked if (which[j] == COMPUTE) { Compute *compute = modify->compute[m]; if (argindex[j] == 0) { if (!(compute->invoked_flag & INVOKED_VECTOR)) { compute->compute_vector(); compute->invoked_flag |= INVOKED_VECTOR; } double *cvector = compute->vector; for (i = 0; i < nrows; i++) column[i] = cvector[i]; } else { if (!(compute->invoked_flag & INVOKED_ARRAY)) { compute->compute_array(); compute->invoked_flag |= INVOKED_ARRAY; } double **carray = compute->array; int icol = argindex[j]-1; for (i = 0; i < nrows; i++) column[i] = carray[i][icol]; } // access fix fields, guaranteed to be ready } else if (which[j] == FIX) { Fix *fix = modify->fix[m]; if (argindex[j] == 0) for (i = 0; i < nrows; i++) column[i] = fix->compute_vector(i); else { int icol = argindex[j]-1; for (i = 0; i < nrows; i++) column[i] = fix->compute_array(i,icol); } } // add columns of values to array or just set directly if offcol is set if (offcol[j]) { for (i = 0; i < nrows; i++) array[i][j] = column[i]; } else { for (i = 0; i < nrows; i++) array[i][j] += column[i]; } } // done if irepeat < nrepeat // else reset irepeat and nvalid irepeat++; if (irepeat < nrepeat) { nvalid += nevery; modify->addstep_compute(nvalid); return; } irepeat = 0; nvalid = ntimestep+nfreq - (nrepeat-1)*nevery; modify->addstep_compute(nvalid); // unlock any variable length computes at end of Nfreq epoch // do not unlock if ave = RUNNING or WINDOW if (any_variable_length && nrepeat > 1 && ave == ONE) { for (i = 0; i < nvalues; i++) { if (!varlen[i]) continue; Compute *compute = modify->compute[value2index[i]]; compute->unlock(this); } } // average the final result for the Nfreq timestep double repeat = nrepeat; for (i = 0; i < nrows; i++) for (j = 0; j < nvalues; j++) if (offcol[j] == 0) array[i][j] /= repeat; // if ave = ONE, only single Nfreq timestep value is needed // if ave = RUNNING, combine with all previous Nfreq timestep values // if ave = WINDOW, combine with nwindow most recent Nfreq timestep values if (ave == ONE) { for (i = 0; i < nrows; i++) for (j = 0; j < nvalues; j++) array_total[i][j] = array[i][j]; norm = 1; } else if (ave == RUNNING) { for (i = 0; i < nrows; i++) for (j = 0; j < nvalues; j++) array_total[i][j] += array[i][j]; norm++; } else if (ave == WINDOW) { for (i = 0; i < nrows; i++) for (j = 0; j < nvalues; j++) { array_total[i][j] += array[i][j]; if (window_limit) array_total[i][j] -= array_list[iwindow][i][j]; array_list[iwindow][i][j] = array[i][j]; } iwindow++; if (iwindow == nwindow) { iwindow = 0; window_limit = 1; } if (window_limit) norm = nwindow; else norm = iwindow; } // insure any columns with offcol set are effectively set to last value for (i = 0; i < nrows; i++) for (j = 0; j < nvalues; j++) if (offcol[j]) array_total[i][j] = norm*array[i][j]; // output result to file if (fp && me == 0) { if (overwrite) fseek(fp,filepos,SEEK_SET); fprintf(fp,BIGINT_FORMAT " %d\n",ntimestep,nrows); for (i = 0; i < nrows; i++) { fprintf(fp,"%d",i+1); for (j = 0; j < nvalues; j++) fprintf(fp,format,array_total[i][j]/norm); fprintf(fp,"\n"); } fflush(fp); if (overwrite) { long fileend = ftell(fp); if (fileend > 0) ftruncate(fileno(fp),fileend); } } }