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root/OpenMD/trunk/src/restraints/Restraint.hpp
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Comparing trunk/src/restraints/Restraint.hpp (file contents):
Revision 2019 by gezelter, Sun Jun 16 15:15:42 2013 UTC vs.
Revision 2020 by gezelter, Mon Sep 22 19:18:35 2014 UTC

# Line 69 | Line 69 | namespace OpenMD {
69  
70      typedef std::pair<RealType, RealType> RealPair;
71  
72 <    Restraint() : twist0_(0.0), swingX0_(0.0), swingY0_(0.0), restType_(0) {
72 >    Restraint() : twist0_(0.0), swingX0_(0.0), swingY0_(0.0), restType_(0),
73 >                  printRest_(false) {
74      }
75      
76      virtual ~Restraint() {}
# Line 95 | Line 96 | namespace OpenMD {
96      void setDisplacementForceConstant(RealType kDisp) {
97        kDisp_ = kDisp;
98        restType_ |= rtDisplacement;
99 <      restInfo_[rtDisplacement] = std::make_pair(0.0, 0.0);
99 >      if (printRest_) restInfo_[rtDisplacement] = std::make_pair(0.0, 0.0);
100      }
101      
102      void setTwistForceConstant(RealType kTwist) {
103        kTwist_ = kTwist/4;
104        restType_ |= rtTwist;
105 <      restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
105 >      if (printRest_) restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
106      }
107      
108      void setSwingXForceConstant(RealType kSwingX) {
109        kSwingX_ = kSwingX;
110        restType_ |= rtSwingX;
111 <      restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
111 >      if (printRest_) restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
112      }
113  
114      void setSwingYForceConstant(RealType kSwingY) {
115        kSwingY_ = kSwingY;
116        restType_ |= rtSwingY;
117 <      restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
117 >      if (printRest_) restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
118      }
119      
120      /* restraint angles are measured relative to the ideal structure,
# Line 123 | Line 124 | namespace OpenMD {
124      void setRestrainedTwistAngle(RealType twist0) {
125        twist0_ = twist0;
126        restType_ |= rtTwist;
127 <      restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
127 >      if (printRest_) restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
128      }
129      
130      void setRestrainedSwingXAngle(RealType swingX0) {
131        swingX0_ = swingX0;
132        restType_ |= rtSwingX;
133 <      restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
133 >      if (printRest_) restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
134      }
135  
136      void setRestrainedSwingYAngle(RealType swingY0) {
137        swingY0_ = swingY0;
138        restType_ |= rtSwingY;
139 <      restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
139 >      if (printRest_) restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
140      }
141      
142      void setPrintRestraint(bool printRest) {

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