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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12108 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-06-10 15:45:27 +00:00
parent 28b9fa3754
commit e9bcfbbaea
1 changed files with 7 additions and 2 deletions
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9
src/fix_ave_spatial.cpp
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@ -42,7 +42,6 @@ enum{BOX,LATTICE,REDUCED};
enum{ONE,RUNNING,WINDOW}; enum{ONE,RUNNING,WINDOW};
#define INVOKED_PERATOM 8 #define INVOKED_PERATOM 8
#define BIG 1000000000
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -329,9 +328,9 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
delete [] title3; delete [] title3;
// this fix produces a global array // this fix produces a global array
// size_array_rows set by setup_bins()
array_flag = 1; array_flag = 1;
size_array_rows = BIG;
size_array_cols = 1 + ndim + nvalues; size_array_cols = 1 + ndim + nvalues;
extarray = 0; extarray = 0;
@ -362,6 +361,8 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
} }
// initializations // initializations
// invoke setup_bins() now to set size_array_rows
// will be reset in setup(), but needed now so Thermo custom can access it
irepeat = 0; irepeat = 0;
iwindow = window_limit = 0; iwindow = window_limit = 0;
@ -380,6 +381,8 @@ FixAveSpatial::FixAveSpatial(LAMMPS *lmp, int narg, char **arg) :
values_one = values_many = values_sum = values_total = NULL; values_one = values_many = values_sum = values_total = NULL;
values_list = NULL; values_list = NULL;
setup_bins();
// nvalid = next step on which end_of_step does something // nvalid = next step on which end_of_step does something
// add nvalid to all computes that store invocation times // add nvalid to all computes that store invocation times
// since don't know a priori which are invoked by this fix // since don't know a priori which are invoked by this fix
@ -897,6 +900,8 @@ void FixAveSpatial::setup_bins()
bin_volume *= delta[m]/prd[dim[m]]; bin_volume *= delta[m]/prd[dim[m]];
} }
size_array_rows = nbins;
// reallocate bin arrays if needed // reallocate bin arrays if needed
if (nbins > maxbin) { if (nbins > maxbin) {