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root/OpenMD/trunk/test/brains/RigidBody.cpp
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Comparing trunk/test/brains/RigidBody.cpp (file contents):
Revision 190 by tim, Fri Oct 29 16:20:50 2004 UTC vs.
Revision 231 by tim, Thu Dec 2 03:12:25 2004 UTC

# Line 27 | Line 27 | namespace oopse {
27  
28   namespace oopse {
29  
30 < RigidBody::RigidBody() : objType_(otRigidBody), storage_(&Snapshot::rigidbodyData){
30 > RigidBody::RigidBody() : StuntDouble(otRigidBody, &Snapshot::rigidbodyData){
31  
32   }
33  
34   void RigidBody::setPrevA(const RotMat3x3d& a) {
35 <    (snapshotMan_->getPrevSnapshot())->storage_->aMat[localIndex_] = a;
36 <    (snapshotMan_->getPrevSnapshot())->storage_->unitVector[localIndex_] = a.inverse() * sU_.getColum(2);
35 >    ((snapshotMan_->getPrevSnapshot())->*storage_).aMat[localIndex_] = a;
36 >    ((snapshotMan_->getPrevSnapshot())->*storage_).unitVector[localIndex_] = a.inverse() * sU_.getColumn(2);
37  
38      std::vector<Atom*>::iterator i;
39      for (i = atoms_.begin(); i != atoms_.end(); ++i) {
# Line 46 | Line 46 | void RigidBody::setA(const RotMat3x3d& a) {
46  
47        
48   void RigidBody::setA(const RotMat3x3d& a) {
49 <    (snapshotMan_->getCurrentSnapshot())->storage_->aMat[localIndex_] = a;
50 <    (snapshotMan_->getCurrentSnapshot())->storage_->unitVector[localIndex_] = a.inverse() * sU_.getColum(2);
49 >    ((snapshotMan_->getCurrentSnapshot())->*storage_).aMat[localIndex_] = a;
50 >    ((snapshotMan_->getCurrentSnapshot())->*storage_).unitVector[localIndex_] = a.inverse() * sU_.getColumn(2);
51  
52      std::vector<Atom*>::iterator i;
53      for (i = atoms_.begin(); i != atoms_.end(); ++i) {
# Line 58 | Line 58 | void RigidBody::setA(const RotMat3x3d& a, int snapshot
58   }    
59      
60   void RigidBody::setA(const RotMat3x3d& a, int snapshotNo) {
61 <    (snapshotMan_->getSnapshot(snapshotNo))->storage_->aMat[localIndex_] = a;
62 <    (snapshotMan_->getSnapshot(snapshotNo))->storage_->unitVector[localIndex_] = a.inverse() * sU_.getColum(2);    
61 >    ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).aMat[localIndex_] = a;
62 >    ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).unitVector[localIndex_] = a.inverse() * sU_.getColumn(2);    
63  
64      std::vector<Atom*>::iterator i;
65      for (i = atoms_.begin(); i != atoms_.end(); ++i) {
# Line 78 | Line 78 | Mat3x3d RigidBody::getI() {
78      return inertiaTensor_;
79   }    
80  
81 – void RigidBody::setI(Mat3x3d& I) {
82 –    inertiaTensor_ = I;
83 – }    
84 –
81   std::vector<double> RigidBody::getGrad() {
82      vector<double> grad(6, 0.0);
83      Vector3d force;
# Line 326 | Line 322 | bool RigidBody::getAtomPos(Vector3d& pos, unsigned int
322  
323  
324   bool RigidBody::getAtomPos(Vector3d& pos, unsigned int index) {
325 <    if (index < atoms_.size() {
325 >    if (index < atoms_.size()) {
326  
327          Vector3d ref = body2Lab(refCoords_[index]);
328          pos = getPos() + ref;
329 <        return true
329 >        return true;
330      } else {
331          std::cerr << index << " is an invalid index, current rigid body contains "
332                        << atoms_.size() << "atoms" << std::endl;
# Line 349 | Line 345 | bool RigidBody::getAtomPos(Vector3d& pos, Atom* atom)
345      } else {
346          std::cerr << "Atom " << atom->getGlobalIndex()
347                        <<" does not belong to Rigid body "<< getGlobalIndex() << std::endl;
348 +        return false;
349      }
350   }
351   bool RigidBody::getAtomVel(Vector3d& vel, unsigned int index) {
352  
353      //velRot = $(A\cdot skew(I^{-1}j))^{T}refCoor$
354  
355 <    if (index < atoms_.size() {
355 >    if (index < atoms_.size()) {
356  
360 –        Vector3d ref;
357          Vector3d velRot;
358          Mat3x3d skewMat;;
359          Vector3d ref = refCoords_[index];
# Line 379 | Line 375 | bool RigidBody::getAtomVel(Vector3d& vel, unsigned int
375          velRot = (getA() * skewMat).transpose() * ref;
376  
377          vel =getVel() + velRot;
378 +        return true;
379          
380      } else {
381 <        std::cerr << "Atom " << atom->getGlobalIndex()
382 <                      <<" does not belong to Rigid body "<< getGlobalIndex() << std::endl;
381 >        std::cerr << index << " is an invalid index, current rigid body contains "
382 >                      << atoms_.size() << "atoms" << std::endl;
383          return false;
384      }
385   }
# Line 401 | Line 398 | bool RigidBody::getAtomRefCoor(Vector3d& coor, unsigne
398   }
399  
400   bool RigidBody::getAtomRefCoor(Vector3d& coor, unsigned int index) {
401 <    if (index < atoms_.size() {
401 >    if (index < atoms_.size()) {
402  
403          coor = refCoords_[index];
404 <        return true
404 >        return true;
405      } else {
406          std::cerr << index << " is an invalid index, current rigid body contains "
407                        << atoms_.size() << "atoms" << std::endl;

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