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root/group/trunk/OOPSE/libmdtools/OOPSEMinimizerBase.cpp
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Comparing trunk/OOPSE/libmdtools/OOPSEMinimizerBase.cpp (file contents):
Revision 1031 by tim, Fri Feb 6 18:58:06 2004 UTC vs.
Revision 1046 by tim, Tue Feb 10 21:33:44 2004 UTC

# Line 4 | Line 4 | OOPSEMinimizerBase::OOPSEMinimizerBase(SimInfo* theInf
4                             : RealIntegrator( theInfo, the_ff ){
5    tStats = new Thermo(info);
6    dumpOut = new DumpWriter(info);
7 +  statOut = new StatWriter(info);
8    calcDim();
9   }
10  
11   OOPSEMinimizerBase::~OOPSEMinimizerBase(){
12    delete tStats;
13    delete dumpOut;
14 +  delete statOut;
15   }
16  
17   /**
# Line 24 | Line 26 | double OOPSEMinimizerBase::calcGradient(vector<double>
26    double force[3];
27    double dAtomGrad[6];
28  
29 <  setOptCoor(x);
30 <
31 <  atoms = this->atoms;
29 >  setCoor(x);
30 >  calcForce(1, 1);
31 >  
32 >  atoms = info->atoms;
33    index = 0;
34  
35    for(int i = 0; i < nAtoms; i++){
# Line 35 | Line 38 | double OOPSEMinimizerBase::calcGradient(vector<double>
38        dAtom = (DirectionalAtom*) atoms[i];
39        dAtom->getGrad(dAtomGrad);
40  
41 <      grad[index++] = dAtomGrad[0];
42 <      grad[index++] = dAtomGrad[1];
43 <      grad[index++] = dAtomGrad[2];
44 <      grad[index++] = dAtomGrad[3];
45 <      grad[index++] = dAtomGrad[4];
46 <      grad[index++] = dAtomGrad[5];
41 >      //gradient = du/dx = -f
42 >      grad[index++] = -dAtomGrad[0];
43 >      grad[index++] = -dAtomGrad[1];
44 >      grad[index++] = -dAtomGrad[2];
45 >      grad[index++] = -dAtomGrad[3];
46 >      grad[index++] = -dAtomGrad[4];
47 >      grad[index++] = -dAtomGrad[5];
48  
49      }
50      else{
51        atoms[i]->getFrc(force);
52  
53 <      grad[index++] = force[0];
54 <      grad[index++] = force[1];
55 <      grad[index++] = force[2];
53 >      grad[index++] = -force[0];
54 >      grad[index++] = -force[1];
55 >      grad[index++] = -force[2];
56  
57      }
58      
# Line 62 | Line 66 | double OOPSEMinimizerBase::calcGradient(vector<double>
66   *
67   */
68  
69 < void OOPSEMinimizerBase::setOptCoor(vector<double>& x){
69 > void OOPSEMinimizerBase::setCoor(vector<double>& x){
70    Atom** atoms;  
71    DirectionalAtom* dAtom;
72    int index;
73    double position[3];
74    double eulerAngle[3];
75  
76 <  atoms = this->atoms;
76 >  atoms = info->atoms;
77    index = 0;
78    
79    for(int i = 0; i < nAtoms; i++){
# Line 98 | Line 102 | void OOPSEMinimizerBase::setOptCoor(vector<double>& x)
102   /**
103   *
104   */
105 < vector<double> OOPSEMinimizerBase::getOptCoor(){
105 > vector<double> OOPSEMinimizerBase::getCoor(){
106    Atom** atoms;  
107    DirectionalAtom* dAtom;
108    int index;
# Line 107 | Line 111 | vector<double> OOPSEMinimizerBase::getOptCoor(){
111    vector<double> x;
112  
113    x.resize(getDim());
114 <  atoms = this->atoms;
114 >  atoms = info->atoms;
115    index = 0;
116    
117    for(int i = 0; i < nAtoms; i++){
# Line 124 | Line 128 | vector<double> OOPSEMinimizerBase::getOptCoor(){
128        x[index++] = eulerAngle[0];
129        x[index++] = eulerAngle[1];
130        x[index++] = eulerAngle[2];
131 <      
131 >      
132      }
133      
134    }
# Line 136 | Line 140 | void OOPSEMinimizerBase::calcDim(){
140   void OOPSEMinimizerBase::calcDim(){
141    Atom** atoms;  
142    DirectionalAtom* dAtom;
139 –  int dim;
143  
144    dim = 0;
145  
146 <  atoms = this->atoms;
146 >  atoms = info->atoms;
147    
148    for(int i = 0; i < nAtoms; i++){
149      dim += 3;
# Line 151 | Line 154 | void OOPSEMinimizerBase::output(vector<double>& x, int
154   }
155  
156   void OOPSEMinimizerBase::output(vector<double>& x, int iteration){
157 <  setOptCoor(x);
157 >  setCoor(x);
158 >  calcForce(1, 1);
159    dumpOut->writeDump(iteration);
160 < }
160 >  statOut->writeStat(iteration);
161 > }

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