Commit 1bcfb529 by Francois Gygi

added constraint set


git-svn-id: http://qboxcode.org/svn/qb/trunk@405 cba15fb0-1239-40c8-b417-11db7ca47a34
parent dc1f78aa
......@@ -3,12 +3,13 @@
// Sample.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: Sample.h,v 1.6 2004-02-04 19:55:16 fgygi Exp $
// $Id: Sample.h,v 1.7 2005-06-27 22:19:31 fgygi Exp $
#ifndef SAMPLE_H
#define SAMPLE_H
#include "AtomSet.h"
#include "ConstraintSet.h"
#include "Wavefunction.h"
#include "Control.h"
......@@ -23,11 +24,13 @@ class Sample
const Context& ctxt_;
AtomSet atoms;
ConstraintSet constraints;
Wavefunction wf;
Wavefunction* wfv; // wavefunction velocity
Control ctrl;
Sample(const Context& ctxt) : ctxt_(ctxt), atoms(ctxt), wf(ctxt), wfv(0)
Sample(const Context& ctxt) : ctxt_(ctxt), atoms(ctxt), constraints(ctxt),
wf(ctxt), wfv(0)
{ ctrl.sigmas = 0.5; ctrl.facs = 2.0; }
};
#endif
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