Commit 35208557 by Francois Gygi

Fix output of partial_charge command

git-svn-id: http://qboxcode.org/svn/qb/trunk@1774 cba15fb0-1239-40c8-b417-11db7ca47a34
parent c9bd1e55
......@@ -31,7 +31,7 @@
#include <cstdlib> // atof
using namespace std;
const int constraints_maxiter = 10;
const int constraints_maxiter = 50;
////////////////////////////////////////////////////////////////////////////////
ConstraintSet::~ConstraintSet(void)
......
......@@ -195,11 +195,13 @@ int PartialChargeCmd::action(int argc, char **argv)
ctxt.dsum('c',1,1,&sum,1);
if ( ui->onpe0() )
{
cout << " <partial_charge atom=\"" << atom_name
<< "\" radius=\"" << radius;
if ( ispin > 0 )
cout << "\" spin=\"" << ispin;
cout << "\"> " << setprecision(6) << sum << " </partial_charge>" << endl;
}
return 0;
}
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