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root/group/branches/new-templateless/OOPSE/libmdtools/NPT.cpp
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Comparing branches/new-templateless/OOPSE/libmdtools/NPT.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 <stdlib.h>
2   #include <math.h>
3 +
4   #include "Atom.hpp"
5   #include "SRI.hpp"
6   #include "AbstractClasses.hpp"
# Line 28 | Line 30 | NPT::NPT ( SimInfo *theInfo, ForceFields* the_ff):
30    Integrator( theInfo, the_ff )
31   {
32    GenericData* data;
31 –  DoubleData * chiValue;
32 –  DoubleData * integralOfChidtValue;
33    
34 –  chiValue = NULL;
35 –  integralOfChidtValue = NULL;
36 –  
34    chi = 0.0;
35    integralOfChidt = 0.0;
36    have_tau_thermostat = 0;
# Line 46 | Line 43 | NPT::NPT ( SimInfo *theInfo, ForceFields* the_ff):
43  
44    // retrieve chi and integralOfChidt from simInfo
45    data = info->getProperty(CHIVALUE_ID);
46 <  if(data){
47 <    chiValue = dynamic_cast<DoubleData*>(data);
46 >  if(data != NULL ){
47 >    chi = data->getDval();
48    }
49  
50    data = info->getProperty(INTEGRALOFCHIDT_ID);
51 <  if(data){
52 <    integralOfChidtValue = dynamic_cast<DoubleData*>(data);
56 <  }
57 <
58 <  // chi and integralOfChidt should appear by pair
59 <  if(chiValue && integralOfChidtValue){
60 <    chi = chiValue->getData();
61 <    integralOfChidt = integralOfChidtValue->getData();
51 >  if(data != NULL ){
52 >    integralOfChidt = data->getDval();
53    }
54  
55    oldPos = new double[3*nAtoms];

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