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root/group/branches/new_design/OOPSE-2.0/src/integrators/VelocityVerletIntegrator.cpp
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Comparing branches/new_design/OOPSE-2.0/src/integrators/VelocityVerletIntegrator.cpp (file contents):
Revision 1756 by tim, Thu Nov 18 23:26:27 2004 UTC vs.
Revision 1774 by tim, Tue Nov 23 23:12:23 2004 UTC

# Line 45 | Line 45 | void VelocityVerletIntegrator::integrate() {
45      int calcStress;
46  
47  
48 <    fullStep_ = info_->dt;
49 <    halfStep_ = 0.5 * fullStep_;
48 >    dt_ = info_->dt;
49 >    dt2_ = 0.5 * dt_;
50  
51      readyCheck();
52  
# Line 87 | Line 87 | void VelocityVerletIntegrator::integrate() {
87   #endif // is_mpi
88  
89      while (info_->getTime() < runTime) {
90 <        difference = info_->getTime() + fullStep_ - currStatus;
90 >        difference = info_->getTime() + dt_ - currStatus;
91  
92          if (difference > 0 || fabs(difference) < 1e - 4) {
93              calcPot = 1;
# Line 98 | Line 98 | void VelocityVerletIntegrator::integrate() {
98          notify()
99          integrateStep(calcPot, calcStress);
100          
101 <        info_->incrTime(fullStep_);
101 >        info_->incrTime(dt_);
102          
103          //notify after integratreStep        
104          notify();
# Line 144 | Line 144 | void VelocityVerletIntegrator::integrateStep() { }
144      delete statOut;
145   }
146  
147 < void VelocityVerletIntegrator::integrateStep() { }
147 > void VelocityVerletIntegrator::integrateStep() {
148  
149 +    moveA();
150 +    calcForce(bool needPotential, bool needStress);
151 +    moveB();
152 + }
153  
154 +
155   void VelocityVerletIntegrator::thermalize() {
156  
157      if (!info__->have_target_temp) {

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