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root/OpenMD/trunk/src/restraints/ObjectRestraint.cpp
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Comparing trunk/src/restraints/ObjectRestraint.cpp (file contents):
Revision 1360 by cli2, Mon Sep 7 16:31:51 2009 UTC vs.
Revision 1364 by cli2, Wed Oct 7 20:49:50 2009 UTC

# Line 48 | Line 48 | namespace oopse {
48      pot_ = 0.0;
49      
50      if (restType_ & rtDisplacement) {
51 <      Vector3d del = struc - refPos_;  
51 >      Vector3d del = struc - refPos_;
52 >      RealType r = del.length();  
53        Vector3d frc = -kDisp_ * del;
54 <      pot_ += 0.5 * kDisp_ * del.lengthSquare();
54 >      RealType p = 0.5 * kDisp_ * del.lengthSquare();
55 >      pot_ += p;
56        force_ = frc * scaleFactor_;
57 +      restInfo_[rtDisplacement] = std::make_pair(r,p);
58      }
59    }
60      
# Line 107 | Line 110 | namespace oopse {
110          restInfo_[rtSwingY] = std::make_pair(swingY, p);
111        }
112  
110 –      std::cerr << "sw = " << swingAngle << " tw = " << twistAngle << "\n";
111 –      std::cerr << "tbod = " << tBody << "\n";
113        Vector3d tLab = A.transpose() * tBody;      
114        torque_ = tLab * scaleFactor_;      
115      }

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