[ViewVC] Diff of: group/branches/new-templateless/OOPSE/libmdtools/NVT.cpp

Comparing branches/new-templateless/OOPSE/libmdtools/NVT.cpp (file contents):
Revision 849 by mmeineke, Fri Oct 31 21:06:47 2003 UTC vs.
Revision 850 by mmeineke, Mon Nov 3 22:07:17 2003 UTC

#	Line 1 \| Line 1
1	+	#include <math.h>
2	+
3		#include "Atom.hpp"
4		#include "SRI.hpp"
5		#include "AbstractClasses.hpp"
#	Line 15 \| Line 17 \| *NVT::NVT ( SimInfo theInfo, ForceFields* the_ff):**
17		Integrator( theInfo, the_ff )
18		{
19		GenericData* data;
18	–	DoubleData * chiValue;
19	–	DoubleData * integralOfChidtValue;
20
21	–	chiValue = NULL;
22	–	integralOfChidtValue = NULL;
23	–
21		chi = 0.0;
22		have_tau_thermostat = 0;
23		have_target_temp = 0;
#	Line 29 \| Line 26 \| *NVT::NVT ( SimInfo theInfo, ForceFields* the_ff):**
26
27		// retrieve chi and integralOfChidt from simInfo
28		data = info->getProperty(CHIVALUE_ID);
29	<	if(data){
30	<	chiValue = dynamic_cast<DoubleData*>(data);
29	>	if(data != NULL ){
30	>	chi = data->getDval();
31		}
32
33		data = info->getProperty(INTEGRALOFCHIDT_ID);
34	<	if(data){
35	<	integralOfChidtValue = dynamic_cast<DoubleData*>(data);
34	>	if(data != NULL ){
35	>	integralOfChidt = data->getDval();
36		}
37
41	–	// chi and integralOfChidt should appear by pair
42	–	if(chiValue && integralOfChidtValue){
43	–	chi = chiValue->getData();
44	–	integralOfChidt = integralOfChidtValue->getData();
45	–	}
46	–
38		oldVel = new double[3*nAtoms];
39		oldJi = new double[3*nAtoms];
40		}

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