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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10408 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-07-26 15:37:34 +00:00
parent 5e1c01f3bd
commit a019c5cb58
1 changed files with 6 additions and 9 deletions
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15
src/USER-MISC/compute_basal_atom.cpp
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@ -412,20 +412,17 @@ void ComputeBasalAtom::compute_peratom()
} }
} }
//if there are less than two ~180 degree bond angles, the algorithm returns null //if there are less than two ~180 degree bond angles, the algorithm returns null
else { else BPV[i][0] = BPV[i][1] = BPV[i][2] = 0.0;
BPV[i][0] = 0.0;
BPV[i][1] = 0.0;
BPV[i][2] = 0.0;
}
//normalize BPV: //normalize BPV:
double Mag = sqrt(BPV[i][0]*BPV[i][0] + double Mag = sqrt(BPV[i][0]*BPV[i][0] +
BPV[i][1]*BPV[i][1] + BPV[i][2]*BPV[i][2]); BPV[i][1]*BPV[i][1] + BPV[i][2]*BPV[i][2]);
if (Mag > 0){ if (Mag > 0){
BPV[i][0] = BPV[i][0]/Mag; BPV[i][0] = BPV[i][0]/Mag;
BPV[i][1] = BPV[i][1]/Mag; BPV[i][1] = BPV[i][1]/Mag;
BPV[i][2] = BPV[i][2]/Mag; BPV[i][2] = BPV[i][2]/Mag;
} }
} } else BPV[i][0] = BPV[i][1] = BPV[i][2] = 0.0;
} }
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------