--- trunk/src/restraints/MolecularRestraint.cpp 2013/06/16 15:15:42 1879 +++ trunk/src/restraints/MolecularRestraint.cpp 2014/09/22 19:18:35 2020 @@ -71,7 +71,7 @@ namespace OpenMD { pot_ += p; - restInfo_[rtDisplacement] = std::make_pair(r, p); + if (printRest_) restInfo_[rtDisplacement] = std::make_pair(r, p); for(it = forces_.begin(); it != forces_.end(); ++it) (*it) = -kDisp_ * del * scaleFactor_; @@ -156,7 +156,7 @@ namespace OpenMD { p = kTwist_ * (1.0 - cos(dTwist) ) ; pot_ += p; tBody -= dVdtwist * V3Z; - restInfo_[rtTwist] = std::make_pair(twistAngle, p); + if (printRest_) restInfo_[rtTwist] = std::make_pair(twistAngle, p); } // if (restType_ & rtSwing){ @@ -174,7 +174,7 @@ namespace OpenMD { p = kSwingX_ * (1.0 - cos(2.0 * dSwingX)); pot_ += p; tBody -= dVdswingX * V3X; - restInfo_[rtSwingX] = std::make_pair(swingX, p); + if (printRest_) restInfo_[rtSwingX] = std::make_pair(swingX, p); } if (restType_ & rtSwingY){ dSwingY = swingY - swingY0_; @@ -182,7 +182,7 @@ namespace OpenMD { p = kSwingY_ * (1.0 - cos(2.0 * dSwingY)); pot_ += p; tBody -= dVdswingY * V3Y; - restInfo_[rtSwingY] = std::make_pair(swingY, p); + if (printRest_) restInfo_[rtSwingY] = std::make_pair(swingY, p); }