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root/OpenMD/trunk/src/restraints/ObjectRestraint.cpp
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Comparing trunk/src/restraints/ObjectRestraint.cpp (file contents):
Revision 1973 by gezelter, Thu Mar 6 19:34:22 2014 UTC vs.
Revision 2024 by gezelter, Thu Oct 16 19:13:51 2014 UTC

# Line 55 | Line 55 | namespace OpenMD {
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 70 | Line 70 | namespace OpenMD {
70        
71        RotMat3x3d temp = A * refA_.transpose();
72  
73 +      Vector3d euler = temp.toEulerAngles();
74 +
75        Quat4d quat = temp.toQuaternion();
76  
77        RealType twistAngle;
# Line 78 | Line 80 | namespace OpenMD {
80        
81        quat.toSwingTwist(swingX, swingY, twistAngle);
82  
83 +
84        RealType p;
85        Vector3d tTwist, tSwing;
86  
87        if (restType_ & rtTwist){
88 <        RealType dTwist = twistAngle - twist0_;
89 <        RealType dVdtwist = kTwist_ * sin(dTwist);
90 <        p = kTwist_ * (1.0 - cos(dTwist) );
88 >        RealType dTwist = twistAngle - twist0_;      
89 >        /// RealType dVdtwist = kTwist_ * sin(dTwist);
90 >        /// p = kTwist_ * (1.0 - cos(dTwist) );
91 >        RealType dVdtwist = kTwist_ * dTwist;
92 >        p = 0.5 * kTwist_ * dTwist * dTwist;
93          pot_ += p;
94          tBody -= dVdtwist * V3Z;
95 <        restInfo_[rtTwist] = std::make_pair(twistAngle, p);
95 >        if (printRest_) restInfo_[rtTwist] = std::make_pair(twistAngle, p);
96        }
97  
98        if (restType_ & rtSwingX){
99          RealType dSwingX = swingX - swingX0_;
100 <        RealType dVdswingX = kSwingX_ * 0.5 * sin(2.0 * dSwingX);
101 <        p = 0.25 * kSwingX_ * (1.0 - cos(2.0 * dSwingX));
100 >        /// RealType dVdswingX = kSwingX_ * 0.5 * sin(2.0 * dSwingX);
101 >        /// p = 0.25 * kSwingX_ * (1.0 - cos(2.0 * dSwingX));
102 >        RealType dVdswingX = kSwingX_ * dSwingX;        
103 >        p = 0.5 * kSwingX_ * dSwingX * dSwingX;
104          pot_ += p;
105          tBody -= dVdswingX * V3X;
106 <        restInfo_[rtSwingX] = std::make_pair(swingX, p);
106 >        if (printRest_) restInfo_[rtSwingX] = std::make_pair(swingX, p);
107        }
108  
109        if (restType_ & rtSwingY){
110          RealType dSwingY = swingY - swingY0_;
111 <        RealType dVdswingY = kSwingY_ * 0.5 * sin(2.0 * dSwingY);
112 <        p = 0.25 * kSwingY_ * (1.0 - cos(2.0 * dSwingY));
111 >        /// RealType dVdswingY = kSwingY_ * 0.5 * sin(2.0 * dSwingY);
112 >        /// p = 0.25 * kSwingY_ * (1.0 - cos(2.0 * dSwingY));
113 >        RealType dVdswingY = kSwingY_ * dSwingY;        
114 >        p = 0.5 * kSwingX_ * dSwingY * dSwingY;
115          pot_ += p;
116          tBody -= dVdswingY * V3Y;
117 <        restInfo_[rtSwingY] = std::make_pair(swingY, p);
117 >        if (printRest_) restInfo_[rtSwingY] = std::make_pair(swingY, p);
118        }
119  
120        Vector3d tLab = A.transpose() * tBody;      

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