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#765 GasteigerMarsiliPartialCharges error

open
Miquel Rojas Cherto
cdk-core module (58)
5
2012-10-08
2008-11-17
Anonymous
No

Version: 1.1.0

Release: 20060714

Package: org.openscience.cdk.charges

Class: GasteigerMarsiliPartialCharges

Method: public IAtomContainer assignGasteigerMarsiliSigmaPartialCharges(IAtomContainer ac, boolean setCharge)

Lines: 163 - 165

Error:
double[] q_old = new double[ac.getAtomCount()];
for(int i = 0 ; i < q_old.length ; i++)
q_old[0] = 20.0;

q_old is only ever assigned at index 0.

Discussion

  • Rajarshi Guha

    Rajarshi Guha - 2008-11-17

    Certainly looks like an error, but chainging the index to i, doesn't seem to make any difference to the results of the tests

     

  • Egon Willighagen

    Egon Willighagen - 2008-11-21

    Miguel, please have a look it this.