[ViewVC] Diff of: OpenMD/trunk/src/restraints/ObjectRestraint.cpp

Comparing trunk/src/restraints/ObjectRestraint.cpp (file contents):
Revision 2019 by gezelter, Thu Mar 6 19:34:22 2014 UTC vs.
Revision 2020 by gezelter, Mon Sep 22 19:18:35 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 87 \| 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 96 \| 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 105 \| 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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