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Comparing branches/new-templateless/OOPSE/libmdtools/NPTxyz.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 23 | Line 23
23   //
24   //    Hoover, W. G., 1986, Phys. Rev. A, 34, 2499.
25  
26 < template<typename T> NPTxyz<T>::NPTxyz ( SimInfo *theInfo, ForceFields* the_ff):
27 <  T( theInfo, the_ff )
26 > NPTxyz::NPTxyz ( SimInfo *theInfo, ForceFields* the_ff):
27 >  Integrator( theInfo, the_ff )
28   {
29    GenericData* data;
30    DoubleArrayData * etaValue;
# Line 58 | Line 58 | template<typename T> NPTxyz<T>::NPTxyz ( SimInfo *theI
58  
59   }
60  
61 < template<typename T> NPTxyz<T>::~NPTxyz() {
61 > NPTxyz::~NPTxyz() {
62  
63    // empty for now
64   }
65  
66 < template<typename T> void NPTxyz<T>::resetIntegrator() {
66 > void NPTxyz::resetIntegrator() {
67  
68    int i, j;
69  
# Line 71 | Line 71 | template<typename T> void NPTxyz<T>::resetIntegrator()
71      for (j = 0; j < 3; j++)
72        eta[i][j] = 0.0;
73  
74 <  T::resetIntegrator();
74 >  Integrator::resetIntegrator();
75   }
76  
77 < template<typename T> void NPTxyz<T>::evolveEtaA() {
77 > void NPTxyz::evolveEtaA() {
78  
79    int i, j;
80  
# Line 93 | Line 93 | template<typename T> void NPTxyz<T>::evolveEtaA() {
93        oldEta[i][j] = eta[i][j];
94   }
95  
96 < template<typename T> void NPTxyz<T>::evolveEtaB() {
96 > void NPTxyz::evolveEtaB() {
97  
98    int i,j;
99  
# Line 113 | Line 113 | template<typename T> void NPTxyz<T>::evolveEtaB() {
113    }
114   }
115  
116 < template<typename T> void NPTxyz<T>::getVelScaleA(double sc[3], double vel[3]) {
116 > void NPTxyz::getVelScaleA(double sc[3], double vel[3]) {
117    int i,j;
118    double vScale[3][3];
119  
# Line 130 | Line 130 | template<typename T> void NPTxyz<T>::getVelScaleA(doub
130    info->matVecMul3( vScale, vel, sc );
131   }
132  
133 < template<typename T> void NPTxyz<T>::getVelScaleB(double sc[3], int index ){
133 > void NPTxyz::getVelScaleB(double sc[3], int index ){
134    int i,j;
135    double myVel[3];
136    double vScale[3][3];
# Line 151 | Line 151 | template<typename T> void NPTxyz<T>::getVelScaleB(doub
151    info->matVecMul3( vScale, myVel, sc );
152   }
153  
154 < template<typename T> void NPTxyz<T>::getPosScale(double pos[3], double COM[3],
154 > void NPTxyz::getPosScale(double pos[3], double COM[3],
155                                                 int index, double sc[3]){
156    int j;
157    double rj[3];
# Line 162 | Line 162 | template<typename T> void NPTxyz<T>::getPosScale(doubl
162    info->matVecMul3( eta, rj, sc );
163   }
164  
165 < template<typename T> void NPTxyz<T>::scaleSimBox( void ){
165 > void NPTxyz::scaleSimBox( void ){
166  
167    int i,j,k;
168    double scaleMat[3][3];
# Line 245 | Line 245 | template<typename T> void NPTxyz<T>::scaleSimBox( void
245    }
246   }
247  
248 < template<typename T> bool NPTxyz<T>::etaConverged() {
248 > bool NPTxyz::etaConverged() {
249    int i;
250    double diffEta, sumEta;
251  
# Line 258 | Line 258 | template<typename T> bool NPTxyz<T>::etaConverged() {
258    return ( diffEta <= etaTolerance );
259   }
260  
261 < template<typename T> double NPTxyz<T>::getConservedQuantity(void){
261 > double NPTxyz::getConservedQuantity(void){
262  
263    double conservedQuantity;
264    double totalEnergy;
# Line 300 | Line 300 | template<typename T> double NPTxyz<T>::getConservedQua
300  
301   }
302  
303 < template<typename T> string NPTxyz<T>::getAdditionalParameters(void){
303 > string NPTxyz::getAdditionalParameters(void){
304    string parameters;
305    const int BUFFERSIZE = 2000; // size of the read buffer
306    char buffer[BUFFERSIZE];

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