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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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10
src/dump_custom.cpp
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@ -39,6 +39,7 @@ enum{ID,MOL,TYPE,MASS,X,Y,Z,XS,YS,ZS,XU,YU,ZU,IX,IY,IZ,
COMPUTE,FIX,VARIABLE};
enum{LT,LE,GT,GE,EQ,NEQ};
enum{INT,DOUBLE};
enum{DUMMY0,INVOKED_SCALAR,INVOKED_VECTOR,DUMMMY3,INVOKED_PERATOM};
/* ---------------------------------------------------------------------- */
@ -267,15 +268,14 @@ int DumpCustom::count()
}
// invoke Computes for per-atom dump quantities
// only if not already invoked
if (ncompute) {
int ntimestep = update->ntimestep;
for (i = 0; i < ncompute; i++) {
if (compute[i]->invoked_peratom != ntimestep)
for (i = 0; i < ncompute; i++)
if (!(compute[i]->invoked_flag & INVOKED_PERATOM)) {
compute[i]->compute_peratom();
compute[i]->invoked_flag = 1;
}
compute[i]->invoked_flag |= INVOKED_PERATOM;
}
}
// evaluate atom-style Variables for per-atom dump quantities