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root/OpenMD/branches/development/src/visitors/AtomVisitor.cpp
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Comparing:
trunk/src/visitors/AtomVisitor.cpp (file contents), Revision 1455 by gezelter, Thu Jun 24 20:44:18 2010 UTC vs.
branches/development/src/visitors/AtomVisitor.cpp (file contents), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

# Line 79 | Line 79 | namespace OpenMD {
79      AtomData *atomData;
80      AtomInfo *atomInfo;
81      Vector3d  pos;
82 <    
82 >    Vector3d  vel;
83 >    Vector3d  frc;
84 >    Vector3d  u;
85 >    RealType  c;
86 >
87      if (isVisited(atom))
88        return;
89      
# Line 89 | Line 93 | namespace OpenMD {
93      atomData->setID("ATOMDATA");
94      
95      pos = atom->getPos();
96 +    vel = atom->getVel();
97 +    frc = atom->getFrc();
98      atomInfo->atomTypeName = atom->getType();
99      atomInfo->pos[0] = pos[0];
100      atomInfo->pos[1] = pos[1];
101      atomInfo->pos[2] = pos[2];
102 <    atomInfo->dipole[0] = 0.0;
103 <    atomInfo->dipole[1] = 0.0;
104 <    atomInfo->dipole[2] = 0.0;
102 >    atomInfo->vel[0] = vel[0];
103 >    atomInfo->vel[1] = vel[1];
104 >    atomInfo->vel[2] = vel[2];
105 >    atomInfo->hasVelocity = true;
106 >    atomInfo->frc[0] = frc[0];
107 >    atomInfo->frc[1] = frc[1];
108 >    atomInfo->frc[2] = frc[2];
109 >    atomInfo->hasForce = true;
110 >    atomInfo->vec[0] = 0.0;
111 >    atomInfo->vec[1] = 0.0;
112 >    atomInfo->vec[2] = 0.0;
113      
114      atomData->addAtomInfo(atomInfo);
115      
# Line 108 | Line 122 | namespace OpenMD {
122      AtomData *atomData;
123      AtomInfo *atomInfo;
124      Vector3d  pos;
125 +    Vector3d  vel;
126 +    Vector3d  frc;
127      Vector3d  u;
128 +    RealType  c;
129  
130      if (isVisited(datom))
131        return;
132 <
132 >    
133      pos = datom->getPos();
134 +    vel = datom->getVel();
135 +    frc = datom->getFrc();
136      if (datom->getAtomType()->isGayBerne()) {
137          u = datom->getA().transpose()*V3Z;        
138      } else if (datom->getAtomType()->isMultipole()) {
# Line 127 | Line 146 | namespace OpenMD {
146      atomInfo->pos[0] = pos[0];
147      atomInfo->pos[1] = pos[1];
148      atomInfo->pos[2] = pos[2];
149 <    atomInfo->dipole[0] = u[0];
150 <    atomInfo->dipole[1] = u[1];
151 <    atomInfo->dipole[2] = u[2];
149 >    atomInfo->vel[0] = vel[0];
150 >    atomInfo->vel[1] = vel[1];
151 >    atomInfo->vel[2] = vel[2];
152 >    atomInfo->hasVelocity = true;
153 >    atomInfo->frc[0] = frc[0];
154 >    atomInfo->frc[1] = frc[1];
155 >    atomInfo->frc[2] = frc[2];
156 >    atomInfo->hasForce = true;
157 >    atomInfo->vec[0] = u[0];
158 >    atomInfo->vec[1] = u[1];
159 >    atomInfo->vec[2] = u[2];
160 >    atomInfo->hasVector = true;
161  
162      atomData->addAtomInfo(atomInfo);
163  

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