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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2364 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-01-09 21:31:31 +00:00
parent d2dd4068b6
commit 25baa261e9
11 changed files with 259 additions and 214 deletions
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7
src/fix_ave_spatial.cpp
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@ -36,6 +36,7 @@ enum{X,V,F,DENSITY_NUMBER,DENSITY_MASS,COMPUTE,FIX,VARIABLE};
enum{SAMPLE,ALL};
enum{BOX,LATTICE,REDUCED};
enum{ONE,RUNNING,WINDOW};
enum{DUMMY0,INVOKED_SCALAR,INVOKED_VECTOR,DUMMMY3,INVOKED_PERATOM};
#define BIG 1000000000
@ -622,8 +623,10 @@ void FixAveSpatial::end_of_step()
} else if (which[m] == COMPUTE) {
Compute *compute = modify->compute[n];
if (compute->invoked_peratom != ntimestep) compute->compute_peratom();
compute->invoked_flag = 1;
if (!(compute->invoked_flag & INVOKED_PERATOM)) {
compute->compute_peratom();
compute->invoked_flag |= INVOKED_PERATOM;
}
double *scalar = compute->scalar_atom;
double **vector = compute->vector_atom;
int jm1 = j - 1;