Commit 25f02b60 by Francois Gygi

Add spin info in partial_charge output


git-svn-id: http://qboxcode.org/svn/qb/trunk@1769 cba15fb0-1239-40c8-b417-11db7ca47a34
parent cb862766
......@@ -196,8 +196,10 @@ int PartialChargeCmd::action(int argc, char **argv)
if ( ui->onpe0() )
cout << " <partial_charge atom=\"" << atom_name
<< "\" radius=\"" << radius
<< "\"> " << setprecision(6) << sum << " </partial_charge>" << endl;
<< "\" radius=\"" << radius;
if ( ispin > 0 )
cout << "\" spin=\"" << ispin;
cout << "\"> " << setprecision(6) << sum << " </partial_charge>" << endl;
return 0;
}
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