diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp index c3498f4193..f4ca9e0ade 100644 --- a/src/fix_ave_histo.cpp +++ b/src/fix_ave_histo.cpp @@ -269,11 +269,13 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : } if (i == 0) kind = kindflag; else if (kindflag != kind) - error->all(FLERR,"Fix ave/histo inputs are not all global, peratom, or local"); + error->all(FLERR, + "Fix ave/histo inputs are not all global, peratom, or local"); } if (kind == PERATOM && mode == SCALAR) - error->all(FLERR,"Fix ave/histo cannot input per-atom values in scalar mode"); + error->all(FLERR, + "Fix ave/histo cannot input per-atom values in scalar mode"); if (kind == LOCAL && mode == SCALAR) error->all(FLERR,"Fix ave/histo cannot input local values in scalar mode"); @@ -283,30 +285,37 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : if (icompute < 0) error->all(FLERR,"Compute ID for fix ave/histo does not exist"); if (argindex[i] == 0 && modify->compute[icompute]->scalar_flag == 0) - error->all(FLERR,"Fix ave/histo compute does not calculate a global scalar"); + error->all(FLERR, + "Fix ave/histo compute does not calculate a global scalar"); if (argindex[i] && modify->compute[icompute]->vector_flag == 0) - error->all(FLERR,"Fix ave/histo compute does not calculate a global vector"); + error->all(FLERR, + "Fix ave/histo compute does not calculate a global vector"); if (argindex[i] && argindex[i] > modify->compute[icompute]->size_vector) - error->all(FLERR,"Fix ave/histo compute vector is accessed out-of-range"); + error->all(FLERR, + "Fix ave/histo compute vector is accessed out-of-range"); } else if (which[i] == COMPUTE && kind == GLOBAL && mode == VECTOR) { int icompute = modify->find_compute(ids[i]); if (icompute < 0) error->all(FLERR,"Compute ID for fix ave/histo does not exist"); if (argindex[i] == 0 && modify->compute[icompute]->vector_flag == 0) - error->all(FLERR,"Fix ave/histo compute does not calculate a global vector"); + error->all(FLERR, + "Fix ave/histo compute does not calculate a global vector"); if (argindex[i] && modify->compute[icompute]->array_flag == 0) - error->all(FLERR,"Fix ave/histo compute does not calculate a global array"); + error->all(FLERR, + "Fix ave/histo compute does not calculate a global array"); if (argindex[i] && argindex[i] > modify->compute[icompute]->size_array_cols) - error->all(FLERR,"Fix ave/histo compute array is accessed out-of-range"); + error->all(FLERR, + "Fix ave/histo compute array is accessed out-of-range"); } else if (which[i] == COMPUTE && kind == PERATOM) { int icompute = modify->find_compute(ids[i]); if (icompute < 0) error->all(FLERR,"Compute ID for fix ave/histo does not exist"); if (modify->compute[icompute]->peratom_flag == 0) - error->all(FLERR,"Fix ave/histo compute does not calculate per-atom values"); + error->all(FLERR, + "Fix ave/histo compute does not calculate per-atom values"); if (argindex[i] == 0 && modify->compute[icompute]->size_peratom_cols != 0) error->all(FLERR,"Fix ave/histo compute does not " @@ -316,14 +325,16 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : "calculate a per-atom array"); if (argindex[i] && argindex[i] > modify->compute[icompute]->size_peratom_cols) - error->all(FLERR,"Fix ave/histo compute array is accessed out-of-range"); + error->all(FLERR, + "Fix ave/histo compute array is accessed out-of-range"); } else if (which[i] == COMPUTE && kind == LOCAL) { int icompute = modify->find_compute(ids[i]); if (icompute < 0) error->all(FLERR,"Compute ID for fix ave/histo does not exist"); if (modify->compute[icompute]->local_flag == 0) - error->all(FLERR,"Fix ave/histo compute does not calculate local values"); + error->all(FLERR, + "Fix ave/histo compute does not calculate local values"); if (argindex[i] == 0 && modify->compute[icompute]->size_local_cols != 0) error->all(FLERR,"Fix ave/histo compute does not " @@ -333,40 +344,47 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : "calculate a local array"); if (argindex[i] && argindex[i] > modify->compute[icompute]->size_local_cols) - error->all(FLERR,"Fix ave/histo compute array is accessed out-of-range"); + error->all(FLERR, + "Fix ave/histo compute array is accessed out-of-range"); } else if (which[i] == FIX && kind == GLOBAL && mode == SCALAR) { int ifix = modify->find_fix(ids[i]); if (ifix < 0) error->all(FLERR,"Fix ID for fix ave/histo does not exist"); if (argindex[i] == 0 && modify->fix[ifix]->scalar_flag == 0) - error->all(FLERR,"Fix ave/histo fix does not calculate a global scalar"); + error->all(FLERR, + "Fix ave/histo fix does not calculate a global scalar"); if (argindex[i] && modify->fix[ifix]->vector_flag == 0) - error->all(FLERR,"Fix ave/histo fix does not calculate a global vector"); + error->all(FLERR, + "Fix ave/histo fix does not calculate a global vector"); if (argindex[i] && argindex[i] > modify->fix[ifix]->size_vector) error->all(FLERR,"Fix ave/histo fix vector is accessed out-of-range"); if (nevery % modify->fix[ifix]->global_freq) - error->all(FLERR,"Fix for fix ave/histo not computed at compatible time"); + error->all(FLERR, + "Fix for fix ave/histo not computed at compatible time"); } else if (which[i] == FIX && kind == GLOBAL && mode == VECTOR) { int ifix = modify->find_fix(ids[i]); if (ifix < 0) error->all(FLERR,"Fix ID for fix ave/histo does not exist"); if (argindex[i] == 0 && modify->fix[ifix]->vector_flag == 0) - error->all(FLERR,"Fix ave/histo fix does not calculate a global vector"); + error->all(FLERR, + "Fix ave/histo fix does not calculate a global vector"); if (argindex[i] && modify->fix[ifix]->array_flag == 0) error->all(FLERR,"Fix ave/histo fix does not calculate a global array"); if (argindex[i] && argindex[i] > modify->fix[ifix]->size_array_cols) error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range"); if (nevery % modify->fix[ifix]->global_freq) - error->all(FLERR,"Fix for fix ave/histo not computed at compatible time"); + error->all(FLERR, + "Fix for fix ave/histo not computed at compatible time"); } else if (which[i] == FIX && kind == PERATOM) { int ifix = modify->find_fix(ids[i]); if (ifix < 0) error->all(FLERR,"Fix ID for fix ave/histo does not exist"); if (modify->fix[ifix]->peratom_flag == 0) - error->all(FLERR,"Fix ave/histo fix does not calculate per-atom values"); + error->all(FLERR, + "Fix ave/histo fix does not calculate per-atom values"); if (argindex[i] == 0 && modify->fix[ifix]->size_peratom_cols != 0) error->all(FLERR,"Fix ave/histo fix does not " @@ -378,7 +396,8 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : argindex[i] > modify->fix[ifix]->size_peratom_cols) error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range"); if (nevery % modify->fix[ifix]->global_freq) - error->all(FLERR,"Fix for fix ave/histo not computed at compatible time"); + error->all(FLERR, + "Fix for fix ave/histo not computed at compatible time"); } else if (which[i] == FIX && kind == LOCAL) { int ifix = modify->find_fix(ids[i]); @@ -397,7 +416,8 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) : argindex[i] > modify->fix[ifix]->size_local_cols) error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range"); if (nevery % modify->fix[ifix]->global_freq) - error->all(FLERR,"Fix for fix ave/histo not computed at compatible time"); + error->all(FLERR, + "Fix for fix ave/histo not computed at compatible time"); } else if (which[i] == VARIABLE && kind == GLOBAL) { int ivariable = input->variable->find(ids[i]); @@ -640,8 +660,7 @@ void FixAveHisto::end_of_step() if (j == 0) bin_atoms(compute->vector_atom,1); else if (compute->array_atom) - bin_atoms(compute->array_atom[j-1], - compute->size_peratom_cols); + bin_atoms(&compute->array_atom[0][j-1],compute->size_peratom_cols); } else if (kind == LOCAL) { if (!(compute->invoked_flag & INVOKED_LOCAL)) {