Commit e0aed40e by Francois Gygi

print thermostat diagnostic data


git-svn-id: http://qboxcode.org/svn/qb/trunk@199 cba15fb0-1239-40c8-b417-11db7ca47a34
parent c467a75f
......@@ -3,7 +3,7 @@
// IonicStepper.h:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: IonicStepper.h,v 1.3 2004-03-11 21:52:31 fgygi Exp $
// $Id: IonicStepper.h,v 1.4 2004-04-20 22:09:46 fgygi Exp $
#ifndef IONICSTEPPER_H
#define IONICSTEPPER_H
......@@ -16,6 +16,7 @@ class IonicStepper
{
protected:
Sample& s_;
AtomSet& atoms_;
double dt_;
int nsp_;
......@@ -29,7 +30,7 @@ class IonicStepper
public:
IonicStepper (Sample& s) : atoms_(s.atoms), dt_(s.ctrl.dt)
IonicStepper (Sample& s) : s_(s), atoms_(s.atoms), dt_(s.ctrl.dt)
{
ndofs_ = 3 * s.atoms.size();
nsp_ = atoms_.nsp();
......
......@@ -3,7 +3,7 @@
// MDIonicStepper.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: MDIonicStepper.C,v 1.4 2004-03-11 21:52:32 fgygi Exp $
// $Id: MDIonicStepper.C,v 1.5 2004-04-20 22:09:46 fgygi Exp $
#include "MDIonicStepper.h"
......@@ -36,6 +36,12 @@ void MDIonicStepper::compute_rp(const vector<vector< double> >& f0)
if ( thermostat_ )
{
eta_ = tanh ( ( temp() - th_temp_ ) / th_width_ ) / th_time_;
if ( s_.ctxt_.onpe0() )
{
cout << " <!-- Thermostat: temp=" << temp() << " -->" << endl;
cout << " <!-- Thermostat: tref=" << th_temp_ << " -->" << endl;
cout << " <!-- Thermostat: eta=" << eta_ << " -->" << endl;
}
}
// compute rp
......
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