--- trunk/src/restraints/ObjectRestraint.cpp 2013/06/16 15:15:42 1879 +++ trunk/src/restraints/ObjectRestraint.cpp 2014/09/22 19:18:35 2020 @@ -52,9 +52,10 @@ namespace OpenMD { RealType r = del.length(); Vector3d frc = -kDisp_ * del; RealType p = 0.5 * kDisp_ * del.lengthSquare(); + pot_ = p; force_ = frc * scaleFactor_; - restInfo_[rtDisplacement] = std::make_pair(r,p); + if (printRest_) restInfo_[rtDisplacement] = std::make_pair(r,p); } } @@ -86,7 +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){ @@ -95,7 +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){ @@ -104,7 +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;