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Comparing branches/new-templateless/OOPSE/libmdtools/NVT.cpp (file contents):
Revision 848, Fri Oct 31 18:28:53 2003 UTC vs.
Revision 849 by mmeineke, Fri Oct 31 21:06:47 2003 UTC

# Line 11 | Line 11
11  
12   // Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697
13  
14 < template<typename T> NVT<T>::NVT ( SimInfo *theInfo, ForceFields* the_ff):
15 <  T( theInfo, the_ff )
14 > NVT::NVT ( SimInfo *theInfo, ForceFields* the_ff):
15 >  Integrator( theInfo, the_ff )
16   {
17    GenericData* data;
18    DoubleData * chiValue;
# Line 48 | Line 48 | template<typename T> NVT<T>::NVT ( SimInfo *theInfo, F
48    oldJi = new double[3*nAtoms];
49   }
50  
51 < template<typename T> NVT<T>::~NVT() {
51 > NVT::~NVT() {
52    delete[] oldVel;
53    delete[] oldJi;
54   }
55  
56 < template<typename T> void NVT<T>::moveA() {
56 > void NVT::moveA() {
57  
58    int i, j;
59    DirectionalAtom* dAtom;
# Line 119 | Line 119 | template<typename T> void NVT<T>::moveA() {
119  
120   }
121  
122 < template<typename T> void NVT<T>::moveB( void ){
122 > void NVT::moveB( void ){
123    int i, j, k;
124    DirectionalAtom* dAtom;
125    double Tb[3], ji[3];
# Line 202 | Line 202 | template<typename T> void NVT<T>::moveB( void ){
202    integralOfChidt += dt2*chi;
203   }
204  
205 < template<typename T> void NVT<T>::resetIntegrator( void ){
205 > void NVT::resetIntegrator( void ){
206  
207    chi = 0.0;
208    integralOfChidt = 0.0;
209   }
210  
211 < template<typename T> int NVT<T>::readyCheck() {
211 > int NVT::readyCheck() {
212  
213    //check parent's readyCheck() first
214 <  if (T::readyCheck() == -1)
214 >  if (Integrator::readyCheck() == -1)
215      return -1;
216  
217    // First check to see if we have a target temperature.
# Line 250 | Line 250 | template<typename T> int NVT<T>::readyCheck() {
250  
251   }
252  
253 < template<typename T> double NVT<T>::getConservedQuantity(void){
253 > double NVT::getConservedQuantity(void){
254  
255    double conservedQuantity;
256    double fkBT;
# Line 275 | Line 275 | template<typename T> double NVT<T>::getConservedQuanti
275    return conservedQuantity;
276   }
277  
278 < template<typename T> string NVT<T>::getAdditionalParameters(void){
278 > string NVT::getAdditionalParameters(void){
279    string parameters;
280    const int BUFFERSIZE = 2000; // size of the read buffer
281    char buffer[BUFFERSIZE];

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