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root/OpenMD/trunk/src/restraints/ObjectRestraint.cpp
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Comparing trunk/src/restraints/ObjectRestraint.cpp (file contents):
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC vs.
Revision 2020 by gezelter, Mon Sep 22 19:18:35 2014 UTC

# Line 52 | Line 52 | namespace OpenMD {
52        RealType r = del.length();
53        Vector3d frc = -kDisp_ * del;
54        RealType p = 0.5 * kDisp_ * del.lengthSquare();
55 +
56        pot_ = p;
57        force_ = frc * scaleFactor_;
58 <      restInfo_[rtDisplacement] = std::make_pair(r,p);
58 >      if (printRest_) restInfo_[rtDisplacement] = std::make_pair(r,p);
59      }
60    }
61      
# Line 86 | Line 87 | namespace OpenMD {
87          p = kTwist_ * (1.0 - cos(dTwist) );
88          pot_ += p;
89          tBody -= dVdtwist * V3Z;
90 <        restInfo_[rtTwist] = std::make_pair(twistAngle, p);
90 >        if (printRest_) restInfo_[rtTwist] = std::make_pair(twistAngle, p);
91        }
92  
93        if (restType_ & rtSwingX){
# Line 95 | Line 96 | namespace OpenMD {
96          p = 0.25 * kSwingX_ * (1.0 - cos(2.0 * dSwingX));
97          pot_ += p;
98          tBody -= dVdswingX * V3X;
99 <        restInfo_[rtSwingX] = std::make_pair(swingX, p);
99 >        if (printRest_) restInfo_[rtSwingX] = std::make_pair(swingX, p);
100        }
101  
102        if (restType_ & rtSwingY){
# Line 104 | Line 105 | namespace OpenMD {
105          p = 0.25 * kSwingY_ * (1.0 - cos(2.0 * dSwingY));
106          pot_ += p;
107          tBody -= dVdswingY * V3Y;
108 <        restInfo_[rtSwingY] = std::make_pair(swingY, p);
108 >        if (printRest_) restInfo_[rtSwingY] = std::make_pair(swingY, p);
109        }
110  
111        Vector3d tLab = A.transpose() * tBody;      

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