--- trunk/src/restraints/ObjectRestraint.cpp 2014/09/08 23:32:20 2019 +++ trunk/src/restraints/ObjectRestraint.cpp 2014/09/22 19:18:35 2020 @@ -55,7 +55,7 @@ namespace OpenMD { pot_ = p; force_ = frc * scaleFactor_; - restInfo_[rtDisplacement] = std::make_pair(r,p); + if (printRest_) restInfo_[rtDisplacement] = std::make_pair(r,p); } } @@ -87,7 +87,7 @@ 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_ & rtSwingX){ @@ -96,7 +96,7 @@ namespace OpenMD { p = 0.25 * 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){ @@ -105,7 +105,7 @@ namespace OpenMD { p = 0.25 * 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); } Vector3d tLab = A.transpose() * tBody;