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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3564 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-12-17 22:20:32 +00:00
parent af93705f78
commit d6202909fd
7 changed files with 527 additions and 13 deletions
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11
src/compute_property_local.cpp
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@ -20,6 +20,9 @@
#include "memory.h"
#include "error.h"
#include "comm.h"
using namespace LAMMPS_NS;
// customize by adding keyword
@ -174,6 +177,7 @@ void ComputePropertyLocal::init()
else if (kindflag == IMPROPER) ncount = count_impropers(0);
if (ncount > nmax) reallocate(ncount);
size_local_rows = ncount;
}
/* ---------------------------------------------------------------------- */
@ -190,6 +194,7 @@ void ComputePropertyLocal::compute_local()
else if (kindflag == IMPROPER) ncount = count_impropers(0);
if (ncount > nmax) reallocate(ncount);
size_local_rows = ncount;
if (kindflag == BOND) ncount = count_bonds(1);
else if (kindflag == ANGLE) ncount = count_angles(1);
@ -245,6 +250,7 @@ int ComputePropertyLocal::count_bonds(int flag)
m++;
}
}
return m;
}
@ -285,6 +291,7 @@ int ComputePropertyLocal::count_angles(int flag)
m++;
}
}
return m;
}
@ -328,6 +335,7 @@ int ComputePropertyLocal::count_dihedrals(int flag)
m++;
}
}
return m;
}
@ -371,6 +379,7 @@ int ComputePropertyLocal::count_impropers(int flag)
m++;
}
}
return m;
}
@ -380,8 +389,6 @@ void ComputePropertyLocal::reallocate(int n)
{
// grow vector or array and indices array
size_local_rows = n;
while (nmax < n) nmax += DELTA;
if (nvalues == 1) {
memory->sfree(vector);