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root/OpenMD/trunk/src/primitives/RigidBody.cpp
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Comparing trunk/src/primitives/RigidBody.cpp (file contents):
Revision 374 by tim, Tue Feb 22 18:56:25 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 45 | Line 45 | namespace oopse {
45   #include "utils/NumericConstant.hpp"
46   namespace oopse {
47  
48 < RigidBody::RigidBody() : StuntDouble(otRigidBody, &Snapshot::rigidbodyData), inertiaTensor_(0.0){
48 >  RigidBody::RigidBody() : StuntDouble(otRigidBody, &Snapshot::rigidbodyData), inertiaTensor_(0.0){
49  
50 < }
50 >  }
51  
52 < void RigidBody::setPrevA(const RotMat3x3d& a) {
52 >  void RigidBody::setPrevA(const RotMat3x3d& a) {
53      ((snapshotMan_->getPrevSnapshot())->*storage_).aMat[localIndex_] = a;
54 –    //((snapshotMan_->getPrevSnapshot())->*storage_).electroFrame[localIndex_] = a.transpose() * sU_;
54  
55      for (int i =0 ; i < atoms_.size(); ++i){
56 <        if (atoms_[i]->isDirectional()) {
57 <            atoms_[i]->setPrevA(a * refOrients_[i]);
58 <        }
56 >      if (atoms_[i]->isDirectional()) {
57 >        atoms_[i]->setPrevA(refOrients_[i].transpose() * a);
58 >      }
59      }
60  
61 < }
61 >  }
62  
63        
64 < void RigidBody::setA(const RotMat3x3d& a) {
64 >  void RigidBody::setA(const RotMat3x3d& a) {
65      ((snapshotMan_->getCurrentSnapshot())->*storage_).aMat[localIndex_] = a;
67 –    //((snapshotMan_->getCurrentSnapshot())->*storage_).electroFrame[localIndex_] = a.transpose() * sU_;
66  
67      for (int i =0 ; i < atoms_.size(); ++i){
68 <        if (atoms_[i]->isDirectional()) {
69 <            atoms_[i]->setA(a * refOrients_[i]);
70 <        }
68 >      if (atoms_[i]->isDirectional()) {
69 >        atoms_[i]->setA(refOrients_[i].transpose() * a);
70 >      }
71      }
72 < }    
72 >  }    
73      
74 < void RigidBody::setA(const RotMat3x3d& a, int snapshotNo) {
74 >  void RigidBody::setA(const RotMat3x3d& a, int snapshotNo) {
75      ((snapshotMan_->getSnapshot(snapshotNo))->*storage_).aMat[localIndex_] = a;
76      //((snapshotMan_->getSnapshot(snapshotNo))->*storage_).electroFrame[localIndex_] = a.transpose() * sU_;    
77  
78      for (int i =0 ; i < atoms_.size(); ++i){
79 <        if (atoms_[i]->isDirectional()) {
80 <            atoms_[i]->setA(a * refOrients_[i], snapshotNo);
81 <        }
79 >      if (atoms_[i]->isDirectional()) {
80 >        atoms_[i]->setA(refOrients_[i].transpose() * a, snapshotNo);
81 >      }
82      }
83  
84 < }  
84 >  }  
85  
86 < Mat3x3d RigidBody::getI() {
86 >  Mat3x3d RigidBody::getI() {
87      return inertiaTensor_;
88 < }    
88 >  }    
89  
90 < std::vector<double> RigidBody::getGrad() {
91 <     std::vector<double> grad(6, 0.0);
90 >  std::vector<RealType> RigidBody::getGrad() {
91 >    std::vector<RealType> grad(6, 0.0);
92      Vector3d force;
93      Vector3d torque;
94      Vector3d myEuler;
95 <    double phi, theta, psi;
96 <    double cphi, sphi, ctheta, stheta;
95 >    RealType phi, theta, psi;
96 >    RealType cphi, sphi, ctheta, stheta;
97      Vector3d ephi;
98      Vector3d etheta;
99      Vector3d epsi;
# Line 129 | Line 127 | std::vector<double> RigidBody::getGrad() {
127  
128      //gradient is equal to -force
129      for (int j = 0 ; j<3; j++)
130 <        grad[j] = -force[j];
130 >      grad[j] = -force[j];
131  
132      for (int j = 0; j < 3; j++ ) {
133  
134 <        grad[3] += torque[j]*ephi[j];
135 <        grad[4] += torque[j]*etheta[j];
136 <        grad[5] += torque[j]*epsi[j];
134 >      grad[3] += torque[j]*ephi[j];
135 >      grad[4] += torque[j]*etheta[j];
136 >      grad[5] += torque[j]*epsi[j];
137  
138      }
139      
140      return grad;
141 < }    
141 >  }    
142  
143 < void RigidBody::accept(BaseVisitor* v) {
143 >  void RigidBody::accept(BaseVisitor* v) {
144      v->visit(this);
145 < }    
145 >  }    
146  
147 < /**@todo need modification */
148 < void  RigidBody::calcRefCoords() {
149 <    double mtmp;
147 >  /**@todo need modification */
148 >  void  RigidBody::calcRefCoords() {
149 >    RealType mtmp;
150      Vector3d refCOM(0.0);
151      mass_ = 0.0;
152      for (std::size_t i = 0; i < atoms_.size(); ++i) {
153 <        mtmp = atoms_[i]->getMass();
154 <        mass_ += mtmp;
155 <        refCOM += refCoords_[i]*mtmp;
153 >      mtmp = atoms_[i]->getMass();
154 >      mass_ += mtmp;
155 >      refCOM += refCoords_[i]*mtmp;
156      }
157      refCOM /= mass_;
158  
159      // Next, move the origin of the reference coordinate system to the COM:
160      for (std::size_t i = 0; i < atoms_.size(); ++i) {
161 <        refCoords_[i] -= refCOM;
161 >      refCoords_[i] -= refCOM;
162      }
163  
164 < // Moment of Inertia calculation
165 <    Mat3x3d Itmp(0.0);
168 <  
164 >    // Moment of Inertia calculation
165 >    Mat3x3d Itmp(0.0);    
166      for (std::size_t i = 0; i < atoms_.size(); i++) {
167 <        mtmp = atoms_[i]->getMass();
168 <        Itmp -= outProduct(refCoords_[i], refCoords_[i]) * mtmp;
169 <        double r2 = refCoords_[i].lengthSquare();
170 <        Itmp(0, 0) += mtmp * r2;
171 <        Itmp(1, 1) += mtmp * r2;
172 <        Itmp(2, 2) += mtmp * r2;
173 <    }
167 >      Mat3x3d IAtom(0.0);  
168 >      mtmp = atoms_[i]->getMass();
169 >      IAtom -= outProduct(refCoords_[i], refCoords_[i]) * mtmp;
170 >      RealType r2 = refCoords_[i].lengthSquare();
171 >      IAtom(0, 0) += mtmp * r2;
172 >      IAtom(1, 1) += mtmp * r2;
173 >      IAtom(2, 2) += mtmp * r2;
174 >      Itmp += IAtom;
175  
176 <    //project the inertial moment of directional atoms into this rigid body
177 <    for (std::size_t i = 0; i < atoms_.size(); i++) {
178 <        if (atoms_[i]->isDirectional()) {
179 <            RectMatrix<double, 3, 3> Iproject = refOrients_[i].transpose() * atoms_[i]->getI();
182 <            Itmp(0, 0) += Iproject(0, 0);
183 <            Itmp(1, 1) += Iproject(1, 1);
184 <            Itmp(2, 2) += Iproject(2, 2);
185 <        }
176 >      //project the inertial moment of directional atoms into this rigid body
177 >      if (atoms_[i]->isDirectional()) {
178 >        Itmp += refOrients_[i].transpose() * atoms_[i]->getI() * refOrients_[i];
179 >      }
180      }
181  
182 +    //    std::cout << Itmp << std::endl;
183 +
184      //diagonalize
185      Vector3d evals;
186      Mat3x3d::diagonalize(Itmp, evals, sU_);
# Line 196 | Line 192 | void  RigidBody::calcRefCoords() {
192          
193      int nLinearAxis = 0;
194      for (int i = 0; i < 3; i++) {    
195 <        if (fabs(evals[i]) < oopse::epsilon) {
196 <            linear_ = true;
197 <            linearAxis_ = i;
198 <            ++ nLinearAxis;
199 <        }
195 >      if (fabs(evals[i]) < oopse::epsilon) {
196 >        linear_ = true;
197 >        linearAxis_ = i;
198 >        ++ nLinearAxis;
199 >      }
200      }
201  
202      if (nLinearAxis > 1) {
203 <        sprintf( painCave.errMsg,
204 <            "RigidBody error.\n"
205 <            "\tOOPSE found more than one axis in this rigid body with a vanishing \n"
206 <            "\tmoment of inertia.  This can happen in one of three ways:\n"
207 <            "\t 1) Only one atom was specified, or \n"
208 <            "\t 2) All atoms were specified at the same location, or\n"
209 <            "\t 3) The programmers did something stupid.\n"
210 <            "\tIt is silly to use a rigid body to describe this situation.  Be smarter.\n"
211 <            );
212 <        painCave.isFatal = 1;
213 <        simError();
203 >      sprintf( painCave.errMsg,
204 >               "RigidBody error.\n"
205 >               "\tOOPSE found more than one axis in this rigid body with a vanishing \n"
206 >               "\tmoment of inertia.  This can happen in one of three ways:\n"
207 >               "\t 1) Only one atom was specified, or \n"
208 >               "\t 2) All atoms were specified at the same location, or\n"
209 >               "\t 3) The programmers did something stupid.\n"
210 >               "\tIt is silly to use a rigid body to describe this situation.  Be smarter.\n"
211 >               );
212 >      painCave.isFatal = 1;
213 >      simError();
214      }
215    
216 < }
216 >  }
217  
218 < void  RigidBody::calcForcesAndTorques() {
218 >  void  RigidBody::calcForcesAndTorques() {
219      Vector3d afrc;
220      Vector3d atrq;
221      Vector3d apos;
# Line 229 | Line 225 | void  RigidBody::calcForcesAndTorques() {
225      Vector3d pos = this->getPos();
226      for (int i = 0; i < atoms_.size(); i++) {
227  
228 <        afrc = atoms_[i]->getFrc();
229 <        apos = atoms_[i]->getPos();
230 <        rpos = apos - pos;
228 >      afrc = atoms_[i]->getFrc();
229 >      apos = atoms_[i]->getPos();
230 >      rpos = apos - pos;
231          
232 <        frc += afrc;
232 >      frc += afrc;
233  
234 <        trq[0] += rpos[1]*afrc[2] - rpos[2]*afrc[1];
235 <        trq[1] += rpos[2]*afrc[0] - rpos[0]*afrc[2];
236 <        trq[2] += rpos[0]*afrc[1] - rpos[1]*afrc[0];
234 >      trq[0] += rpos[1]*afrc[2] - rpos[2]*afrc[1];
235 >      trq[1] += rpos[2]*afrc[0] - rpos[0]*afrc[2];
236 >      trq[2] += rpos[0]*afrc[1] - rpos[1]*afrc[0];
237  
238 <        // If the atom has a torque associated with it, then we also need to
239 <        // migrate the torques onto the center of mass:
238 >      // If the atom has a torque associated with it, then we also need to
239 >      // migrate the torques onto the center of mass:
240  
241 <        if (atoms_[i]->isDirectional()) {
242 <            atrq = atoms_[i]->getTrq();
243 <            trq += atrq;
244 <        }
241 >      if (atoms_[i]->isDirectional()) {
242 >        atrq = atoms_[i]->getTrq();
243 >        trq += atrq;
244 >      }
245          
246      }
247      
248 <    setFrc(frc);
249 <    setTrq(trq);
248 >    addFrc(frc);
249 >    addTrq(trq);
250      
251 < }
251 >  }
252  
253 < void  RigidBody::updateAtoms() {
253 >  void  RigidBody::updateAtoms() {
254      unsigned int i;
255      Vector3d ref;
256      Vector3d apos;
# Line 264 | Line 260 | void  RigidBody::updateAtoms() {
260      
261      for (i = 0; i < atoms_.size(); i++) {
262      
263 <        ref = body2Lab(refCoords_[i]);
263 >      ref = body2Lab(refCoords_[i]);
264  
265 <        apos = pos + ref;
265 >      apos = pos + ref;
266  
267 <        atoms_[i]->setPos(apos);
267 >      atoms_[i]->setPos(apos);
268  
269 <        if (atoms_[i]->isDirectional()) {
269 >      if (atoms_[i]->isDirectional()) {
270            
271 <          dAtom = (DirectionalAtom *) atoms_[i];
272 <          dAtom->setA(a * refOrients_[i]);
273 <          //dAtom->rotateBy( A );      
278 <        }
271 >        dAtom = (DirectionalAtom *) atoms_[i];
272 >        dAtom->setA(refOrients_[i].transpose() * a);
273 >      }
274  
275      }
276    
277 < }
277 >  }
278  
279  
280 < void  RigidBody::updateAtoms(int frame) {
280 >  void  RigidBody::updateAtoms(int frame) {
281      unsigned int i;
282      Vector3d ref;
283      Vector3d apos;
# Line 292 | Line 287 | void  RigidBody::updateAtoms(int frame) {
287      
288      for (i = 0; i < atoms_.size(); i++) {
289      
290 <        ref = body2Lab(refCoords_[i], frame);
290 >      ref = body2Lab(refCoords_[i], frame);
291  
292 <        apos = pos + ref;
292 >      apos = pos + ref;
293  
294 <        atoms_[i]->setPos(apos, frame);
294 >      atoms_[i]->setPos(apos, frame);
295  
296 <        if (atoms_[i]->isDirectional()) {
296 >      if (atoms_[i]->isDirectional()) {
297            
298 <          dAtom = (DirectionalAtom *) atoms_[i];
299 <          dAtom->setA(a * refOrients_[i], frame);
300 <        }
298 >        dAtom = (DirectionalAtom *) atoms_[i];
299 >        dAtom->setA(refOrients_[i].transpose() * a, frame);
300 >      }
301  
302      }
303    
304 < }
304 >  }
305  
306 < void RigidBody::updateAtomVel() {
306 >  void RigidBody::updateAtomVel() {
307      Mat3x3d skewMat;;
308  
309      Vector3d ji = getJ();
# Line 332 | Line 327 | void RigidBody::updateAtomVel() {
327  
328      Vector3d velRot;        
329      for (int i =0 ; i < refCoords_.size(); ++i) {
330 <        atoms_[i]->setVel(rbVel + mat * refCoords_[i]);
330 >      atoms_[i]->setVel(rbVel + mat * refCoords_[i]);
331      }
332  
333 < }
333 >  }
334  
335 < void RigidBody::updateAtomVel(int frame) {
335 >  void RigidBody::updateAtomVel(int frame) {
336      Mat3x3d skewMat;;
337  
338      Vector3d ji = getJ(frame);
# Line 361 | Line 356 | void RigidBody::updateAtomVel(int frame) {
356  
357      Vector3d velRot;        
358      for (int i =0 ; i < refCoords_.size(); ++i) {
359 <        atoms_[i]->setVel(rbVel + mat * refCoords_[i], frame);
359 >      atoms_[i]->setVel(rbVel + mat * refCoords_[i], frame);
360      }
361  
362 < }
362 >  }
363  
364          
365  
366 < bool RigidBody::getAtomPos(Vector3d& pos, unsigned int index) {
366 >  bool RigidBody::getAtomPos(Vector3d& pos, unsigned int index) {
367      if (index < atoms_.size()) {
368  
369 <        Vector3d ref = body2Lab(refCoords_[index]);
370 <        pos = getPos() + ref;
371 <        return true;
369 >      Vector3d ref = body2Lab(refCoords_[index]);
370 >      pos = getPos() + ref;
371 >      return true;
372      } else {
373 <        std::cerr << index << " is an invalid index, current rigid body contains "
374 <                      << atoms_.size() << "atoms" << std::endl;
375 <        return false;
373 >      std::cerr << index << " is an invalid index, current rigid body contains "
374 >                << atoms_.size() << "atoms" << std::endl;
375 >      return false;
376      }    
377 < }
377 >  }
378  
379 < bool RigidBody::getAtomPos(Vector3d& pos, Atom* atom) {
379 >  bool RigidBody::getAtomPos(Vector3d& pos, Atom* atom) {
380      std::vector<Atom*>::iterator i;
381      i = std::find(atoms_.begin(), atoms_.end(), atom);
382      if (i != atoms_.end()) {
383 <        //RigidBody class makes sure refCoords_ and atoms_ match each other
384 <        Vector3d ref = body2Lab(refCoords_[i - atoms_.begin()]);
385 <        pos = getPos() + ref;
386 <        return true;
383 >      //RigidBody class makes sure refCoords_ and atoms_ match each other
384 >      Vector3d ref = body2Lab(refCoords_[i - atoms_.begin()]);
385 >      pos = getPos() + ref;
386 >      return true;
387      } else {
388 <        std::cerr << "Atom " << atom->getGlobalIndex()
389 <                      <<" does not belong to Rigid body "<< getGlobalIndex() << std::endl;
390 <        return false;
388 >      std::cerr << "Atom " << atom->getGlobalIndex()
389 >                <<" does not belong to Rigid body "<< getGlobalIndex() << std::endl;
390 >      return false;
391      }
392 < }
393 < bool RigidBody::getAtomVel(Vector3d& vel, unsigned int index) {
392 >  }
393 >  bool RigidBody::getAtomVel(Vector3d& vel, unsigned int index) {
394  
395      //velRot = $(A\cdot skew(I^{-1}j))^{T}refCoor$
396  
397      if (index < atoms_.size()) {
398  
399 <        Vector3d velRot;
400 <        Mat3x3d skewMat;;
401 <        Vector3d ref = refCoords_[index];
402 <        Vector3d ji = getJ();
403 <        Mat3x3d I =  getI();
399 >      Vector3d velRot;
400 >      Mat3x3d skewMat;;
401 >      Vector3d ref = refCoords_[index];
402 >      Vector3d ji = getJ();
403 >      Mat3x3d I =  getI();
404  
405 <        skewMat(0, 0) =0;
406 <        skewMat(0, 1) = ji[2] /I(2, 2);
407 <        skewMat(0, 2) = -ji[1] /I(1, 1);
405 >      skewMat(0, 0) =0;
406 >      skewMat(0, 1) = ji[2] /I(2, 2);
407 >      skewMat(0, 2) = -ji[1] /I(1, 1);
408  
409 <        skewMat(1, 0) = -ji[2] /I(2, 2);
410 <        skewMat(1, 1) = 0;
411 <        skewMat(1, 2) = ji[0]/I(0, 0);
409 >      skewMat(1, 0) = -ji[2] /I(2, 2);
410 >      skewMat(1, 1) = 0;
411 >      skewMat(1, 2) = ji[0]/I(0, 0);
412  
413 <        skewMat(2, 0) =ji[1] /I(1, 1);
414 <        skewMat(2, 1) = -ji[0]/I(0, 0);
415 <        skewMat(2, 2) = 0;
413 >      skewMat(2, 0) =ji[1] /I(1, 1);
414 >      skewMat(2, 1) = -ji[0]/I(0, 0);
415 >      skewMat(2, 2) = 0;
416  
417 <        velRot = (getA() * skewMat).transpose() * ref;
417 >      velRot = (getA() * skewMat).transpose() * ref;
418  
419 <        vel =getVel() + velRot;
420 <        return true;
419 >      vel =getVel() + velRot;
420 >      return true;
421          
422      } else {
423 <        std::cerr << index << " is an invalid index, current rigid body contains "
424 <                      << atoms_.size() << "atoms" << std::endl;
425 <        return false;
423 >      std::cerr << index << " is an invalid index, current rigid body contains "
424 >                << atoms_.size() << "atoms" << std::endl;
425 >      return false;
426      }
427 < }
427 >  }
428  
429 < bool RigidBody::getAtomVel(Vector3d& vel, Atom* atom) {
429 >  bool RigidBody::getAtomVel(Vector3d& vel, Atom* atom) {
430  
431      std::vector<Atom*>::iterator i;
432      i = std::find(atoms_.begin(), atoms_.end(), atom);
433      if (i != atoms_.end()) {
434 <        return getAtomVel(vel, i - atoms_.begin());
434 >      return getAtomVel(vel, i - atoms_.begin());
435      } else {
436 <        std::cerr << "Atom " << atom->getGlobalIndex()
437 <                      <<" does not belong to Rigid body "<< getGlobalIndex() << std::endl;    
438 <        return false;
436 >      std::cerr << "Atom " << atom->getGlobalIndex()
437 >                <<" does not belong to Rigid body "<< getGlobalIndex() << std::endl;    
438 >      return false;
439      }    
440 < }
440 >  }
441  
442 < bool RigidBody::getAtomRefCoor(Vector3d& coor, unsigned int index) {
442 >  bool RigidBody::getAtomRefCoor(Vector3d& coor, unsigned int index) {
443      if (index < atoms_.size()) {
444  
445 <        coor = refCoords_[index];
446 <        return true;
445 >      coor = refCoords_[index];
446 >      return true;
447      } else {
448 <        std::cerr << index << " is an invalid index, current rigid body contains "
449 <                      << atoms_.size() << "atoms" << std::endl;
450 <        return false;
448 >      std::cerr << index << " is an invalid index, current rigid body contains "
449 >                << atoms_.size() << "atoms" << std::endl;
450 >      return false;
451      }
452  
453 < }
453 >  }
454  
455 < bool RigidBody::getAtomRefCoor(Vector3d& coor, Atom* atom) {
455 >  bool RigidBody::getAtomRefCoor(Vector3d& coor, Atom* atom) {
456      std::vector<Atom*>::iterator i;
457      i = std::find(atoms_.begin(), atoms_.end(), atom);
458      if (i != atoms_.end()) {
459 <        //RigidBody class makes sure refCoords_ and atoms_ match each other
460 <        coor = refCoords_[i - atoms_.begin()];
461 <        return true;
459 >      //RigidBody class makes sure refCoords_ and atoms_ match each other
460 >      coor = refCoords_[i - atoms_.begin()];
461 >      return true;
462      } else {
463 <        std::cerr << "Atom " << atom->getGlobalIndex()
464 <                      <<" does not belong to Rigid body "<< getGlobalIndex() << std::endl;    
465 <        return false;
463 >      std::cerr << "Atom " << atom->getGlobalIndex()
464 >                <<" does not belong to Rigid body "<< getGlobalIndex() << std::endl;    
465 >      return false;
466      }
467  
468 < }
468 >  }
469  
470  
471 < void RigidBody::addAtom(Atom* at, AtomStamp* ats) {
471 >  void RigidBody::addAtom(Atom* at, AtomStamp* ats) {
472  
473 <  Vector3d coords;
474 <  Vector3d euler;
473 >    Vector3d coords;
474 >    Vector3d euler;
475    
476  
477 <  atoms_.push_back(at);
477 >    atoms_.push_back(at);
478  
479 <  if( !ats->havePosition() ){
480 <    sprintf( painCave.errMsg,
481 <             "RigidBody error.\n"
482 <             "\tAtom %s does not have a position specified.\n"
483 <             "\tThis means RigidBody cannot set up reference coordinates.\n",
484 <             ats->getType() );
485 <    painCave.isFatal = 1;
486 <    simError();
487 <  }
479 >    if( !ats->havePosition() ){
480 >      sprintf( painCave.errMsg,
481 >               "RigidBody error.\n"
482 >               "\tAtom %s does not have a position specified.\n"
483 >               "\tThis means RigidBody cannot set up reference coordinates.\n",
484 >               ats->getType().c_str() );
485 >      painCave.isFatal = 1;
486 >      simError();
487 >    }
488    
489 <  coords[0] = ats->getPosX();
490 <  coords[1] = ats->getPosY();
491 <  coords[2] = ats->getPosZ();
489 >    coords[0] = ats->getPosX();
490 >    coords[1] = ats->getPosY();
491 >    coords[2] = ats->getPosZ();
492  
493 <  refCoords_.push_back(coords);
493 >    refCoords_.push_back(coords);
494  
495 <  RotMat3x3d identMat = RotMat3x3d::identity();
495 >    RotMat3x3d identMat = RotMat3x3d::identity();
496    
497 <  if (at->isDirectional()) {  
497 >    if (at->isDirectional()) {  
498  
499 <    if( !ats->haveOrientation() ){
500 <      sprintf( painCave.errMsg,
501 <               "RigidBody error.\n"
502 <               "\tAtom %s does not have an orientation specified.\n"
503 <               "\tThis means RigidBody cannot set up reference orientations.\n",
504 <               ats->getType() );
505 <      painCave.isFatal = 1;
506 <      simError();
507 <    }    
499 >      if( !ats->haveOrientation() ){
500 >        sprintf( painCave.errMsg,
501 >                 "RigidBody error.\n"
502 >                 "\tAtom %s does not have an orientation specified.\n"
503 >                 "\tThis means RigidBody cannot set up reference orientations.\n",
504 >                 ats->getType().c_str() );
505 >        painCave.isFatal = 1;
506 >        simError();
507 >      }    
508      
509 <    euler[0] = ats->getEulerPhi() * NumericConstant::PI /180.0;
510 <    euler[1] = ats->getEulerTheta() * NumericConstant::PI /180.0;
511 <    euler[2] = ats->getEulerPsi() * NumericConstant::PI /180.0;
509 >      euler[0] = ats->getEulerPhi() * NumericConstant::PI /180.0;
510 >      euler[1] = ats->getEulerTheta() * NumericConstant::PI /180.0;
511 >      euler[2] = ats->getEulerPsi() * NumericConstant::PI /180.0;
512  
513 <    RotMat3x3d Atmp(euler);
514 <    refOrients_.push_back(Atmp);
513 >      RotMat3x3d Atmp(euler);
514 >      refOrients_.push_back(Atmp);
515      
516 <  }else {
517 <    refOrients_.push_back(identMat);
518 <  }
516 >    }else {
517 >      refOrients_.push_back(identMat);
518 >    }
519    
520    
521 < }
521 >  }
522  
523   }
524  

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