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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9490 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2013-02-14 17:12:32 +00:00
parent 812118deff
commit fe1a32fa11
1 changed files with 41 additions and 22 deletions
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63
src/fix_ave_histo.cpp
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@ -269,11 +269,13 @@ FixAveHisto::FixAveHisto(LAMMPS *lmp, int narg, char **arg) :
} }
if (i == 0) kind = kindflag; if (i == 0) kind = kindflag;
else if (kindflag != kind) 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) 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) if (kind == LOCAL && mode == SCALAR)
error->all(FLERR,"Fix ave/histo cannot input local values in scalar mode"); 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) if (icompute < 0)
error->all(FLERR,"Compute ID for fix ave/histo does not exist"); error->all(FLERR,"Compute ID for fix ave/histo does not exist");
if (argindex[i] == 0 && modify->compute[icompute]->scalar_flag == 0) 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) 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) 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) { } else if (which[i] == COMPUTE && kind == GLOBAL && mode == VECTOR) {
int icompute = modify->find_compute(ids[i]); int icompute = modify->find_compute(ids[i]);
if (icompute < 0) if (icompute < 0)
error->all(FLERR,"Compute ID for fix ave/histo does not exist"); error->all(FLERR,"Compute ID for fix ave/histo does not exist");
if (argindex[i] == 0 && modify->compute[icompute]->vector_flag == 0) 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) 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] && if (argindex[i] &&
argindex[i] > modify->compute[icompute]->size_array_cols) 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) { } else if (which[i] == COMPUTE && kind == PERATOM) {
int icompute = modify->find_compute(ids[i]); int icompute = modify->find_compute(ids[i]);
if (icompute < 0) if (icompute < 0)
error->all(FLERR,"Compute ID for fix ave/histo does not exist"); error->all(FLERR,"Compute ID for fix ave/histo does not exist");
if (modify->compute[icompute]->peratom_flag == 0) 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 && if (argindex[i] == 0 &&
modify->compute[icompute]->size_peratom_cols != 0) modify->compute[icompute]->size_peratom_cols != 0)
error->all(FLERR,"Fix ave/histo compute does not " 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"); "calculate a per-atom array");
if (argindex[i] && if (argindex[i] &&
argindex[i] > modify->compute[icompute]->size_peratom_cols) 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) { } else if (which[i] == COMPUTE && kind == LOCAL) {
int icompute = modify->find_compute(ids[i]); int icompute = modify->find_compute(ids[i]);
if (icompute < 0) if (icompute < 0)
error->all(FLERR,"Compute ID for fix ave/histo does not exist"); error->all(FLERR,"Compute ID for fix ave/histo does not exist");
if (modify->compute[icompute]->local_flag == 0) 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 && if (argindex[i] == 0 &&
modify->compute[icompute]->size_local_cols != 0) modify->compute[icompute]->size_local_cols != 0)
error->all(FLERR,"Fix ave/histo compute does not " 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"); "calculate a local array");
if (argindex[i] && if (argindex[i] &&
argindex[i] > modify->compute[icompute]->size_local_cols) 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) { } else if (which[i] == FIX && kind == GLOBAL && mode == SCALAR) {
int ifix = modify->find_fix(ids[i]); int ifix = modify->find_fix(ids[i]);
if (ifix < 0) if (ifix < 0)
error->all(FLERR,"Fix ID for fix ave/histo does not exist"); error->all(FLERR,"Fix ID for fix ave/histo does not exist");
if (argindex[i] == 0 && modify->fix[ifix]->scalar_flag == 0) 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) 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) if (argindex[i] && argindex[i] > modify->fix[ifix]->size_vector)
error->all(FLERR,"Fix ave/histo fix vector is accessed out-of-range"); error->all(FLERR,"Fix ave/histo fix vector is accessed out-of-range");
if (nevery % modify->fix[ifix]->global_freq) 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) { } else if (which[i] == FIX && kind == GLOBAL && mode == VECTOR) {
int ifix = modify->find_fix(ids[i]); int ifix = modify->find_fix(ids[i]);
if (ifix < 0) if (ifix < 0)
error->all(FLERR,"Fix ID for fix ave/histo does not exist"); error->all(FLERR,"Fix ID for fix ave/histo does not exist");
if (argindex[i] == 0 && modify->fix[ifix]->vector_flag == 0) 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) if (argindex[i] && modify->fix[ifix]->array_flag == 0)
error->all(FLERR,"Fix ave/histo fix does not calculate a global array"); error->all(FLERR,"Fix ave/histo fix does not calculate a global array");
if (argindex[i] && argindex[i] > modify->fix[ifix]->size_array_cols) if (argindex[i] && argindex[i] > modify->fix[ifix]->size_array_cols)
error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range"); error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range");
if (nevery % modify->fix[ifix]->global_freq) 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) { } else if (which[i] == FIX && kind == PERATOM) {
int ifix = modify->find_fix(ids[i]); int ifix = modify->find_fix(ids[i]);
if (ifix < 0) if (ifix < 0)
error->all(FLERR,"Fix ID for fix ave/histo does not exist"); error->all(FLERR,"Fix ID for fix ave/histo does not exist");
if (modify->fix[ifix]->peratom_flag == 0) 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 && if (argindex[i] == 0 &&
modify->fix[ifix]->size_peratom_cols != 0) modify->fix[ifix]->size_peratom_cols != 0)
error->all(FLERR,"Fix ave/histo fix does not " 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) argindex[i] > modify->fix[ifix]->size_peratom_cols)
error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range"); error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range");
if (nevery % modify->fix[ifix]->global_freq) 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) { } else if (which[i] == FIX && kind == LOCAL) {
int ifix = modify->find_fix(ids[i]); 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) argindex[i] > modify->fix[ifix]->size_local_cols)
error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range"); error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range");
if (nevery % modify->fix[ifix]->global_freq) 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) { } else if (which[i] == VARIABLE && kind == GLOBAL) {
int ivariable = input->variable->find(ids[i]); int ivariable = input->variable->find(ids[i]);
@ -640,8 +660,7 @@ void FixAveHisto::end_of_step()
if (j == 0) if (j == 0)
bin_atoms(compute->vector_atom,1); bin_atoms(compute->vector_atom,1);
else if (compute->array_atom) else if (compute->array_atom)
bin_atoms(compute->array_atom[j-1], bin_atoms(&compute->array_atom[0][j-1],compute->size_peratom_cols);
compute->size_peratom_cols);
} else if (kind == LOCAL) { } else if (kind == LOCAL) {
if (!(compute->invoked_flag & INVOKED_LOCAL)) { if (!(compute->invoked_flag & INVOKED_LOCAL)) {