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Comparing branches/new-templateless/OOPSE/libmdtools/NPTf.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> NPTf<T>::NPTf ( SimInfo *theInfo, ForceFields* the_ff):
27 <  T( theInfo, the_ff )
26 > NPTf::NPTf ( SimInfo *theInfo, ForceFields* the_ff):
27 >  Integrator( theInfo, the_ff )
28   {
29    GenericData* data;
30    DoubleArrayData * etaValue;
# Line 59 | Line 59 | template<typename T> NPTf<T>::NPTf ( SimInfo *theInfo,
59  
60   }
61  
62 < template<typename T> NPTf<T>::~NPTf() {
62 > NPTf::~NPTf() {
63  
64    // empty for now
65   }
66  
67 < template<typename T> void NPTf<T>::resetIntegrator() {
67 > void NPTf::resetIntegrator() {
68  
69    int i, j;
70  
# Line 72 | Line 72 | template<typename T> void NPTf<T>::resetIntegrator() {
72      for (j = 0; j < 3; j++)
73        eta[i][j] = 0.0;
74  
75 <  T::resetIntegrator();
75 >  Integrator::resetIntegrator();
76   }
77  
78 < template<typename T> void NPTf<T>::evolveEtaA() {
78 > void NPTf::evolveEtaA() {
79  
80    int i, j;
81  
# Line 94 | Line 94 | template<typename T> void NPTf<T>::evolveEtaA() {
94        oldEta[i][j] = eta[i][j];
95   }
96  
97 < template<typename T> void NPTf<T>::evolveEtaB() {
97 > void NPTf::evolveEtaB() {
98  
99    int i,j;
100  
# Line 114 | Line 114 | template<typename T> void NPTf<T>::evolveEtaB() {
114    }
115   }
116  
117 < template<typename T> void NPTf<T>::getVelScaleA(double sc[3], double vel[3]) {
117 > void NPTf::getVelScaleA(double sc[3], double vel[3]) {
118    int i,j;
119    double vScale[3][3];
120  
# Line 131 | Line 131 | template<typename T> void NPTf<T>::getVelScaleA(double
131    info->matVecMul3( vScale, vel, sc );
132   }
133  
134 < template<typename T> void NPTf<T>::getVelScaleB(double sc[3], int index ){
134 > void NPTf::getVelScaleB(double sc[3], int index ){
135    int i,j;
136    double myVel[3];
137    double vScale[3][3];
# Line 152 | Line 152 | template<typename T> void NPTf<T>::getVelScaleB(double
152    info->matVecMul3( vScale, myVel, sc );
153   }
154  
155 < template<typename T> void NPTf<T>::getPosScale(double pos[3], double COM[3],
155 > void NPTf::getPosScale(double pos[3], double COM[3],
156                                                 int index, double sc[3]){
157    int j;
158    double rj[3];
# Line 163 | Line 163 | template<typename T> void NPTf<T>::getPosScale(double
163    info->matVecMul3( eta, rj, sc );
164   }
165  
166 < template<typename T> void NPTf<T>::scaleSimBox( void ){
166 > void NPTf::scaleSimBox( void ){
167  
168    int i,j,k;
169    double scaleMat[3][3];
# Line 239 | Line 239 | template<typename T> void NPTf<T>::scaleSimBox( void )
239    }
240   }
241  
242 < template<typename T> bool NPTf<T>::etaConverged() {
242 > bool NPTf::etaConverged() {
243    int i;
244    double diffEta, sumEta;
245  
# Line 252 | Line 252 | template<typename T> bool NPTf<T>::etaConverged() {
252    return ( diffEta <= etaTolerance );
253   }
254  
255 < template<typename T> double NPTf<T>::getConservedQuantity(void){
255 > double NPTf::getConservedQuantity(void){
256  
257    double conservedQuantity;
258    double totalEnergy;
# Line 294 | Line 294 | template<typename T> double NPTf<T>::getConservedQuant
294  
295   }
296  
297 < template<typename T> string NPTf<T>::getAdditionalParameters(void){
297 > string NPTf::getAdditionalParameters(void){
298    string parameters;
299    const int BUFFERSIZE = 2000; // size of the read buffer
300    char buffer[BUFFERSIZE];

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