--- branches/development/src/restraints/ObjectRestraint.cpp 2011/11/22 20:38:56 1665 +++ branches/development/src/restraints/ObjectRestraint.cpp 2013/05/17 14:41:42 1875 @@ -35,7 +35,7 @@ * * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). - * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). * [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). */ @@ -71,21 +71,18 @@ namespace OpenMD { Quat4d quat = temp.toQuaternion(); - RealType twistAngle, swingAngle; + RealType twistAngle; Vector3d swingAxis; RealType swingX, swingY; quat.toSwingTwist(swingX, swingY, twistAngle); - - RealType dVdtwist, dVdswingX, dVdswingY; - RealType dTwist, dSwingX, dSwingY; RealType p; Vector3d tTwist, tSwing; if (restType_ & rtTwist){ - dTwist = twistAngle - twist0_; - dVdtwist = kTwist_ * sin(dTwist); + RealType dTwist = twistAngle - twist0_; + RealType dVdtwist = kTwist_ * sin(dTwist); p = kTwist_ * (1.0 - cos(dTwist) ); pot_ += p; tBody -= dVdtwist * V3Z; @@ -93,8 +90,8 @@ namespace OpenMD { } if (restType_ & rtSwingX){ - dSwingX = swingX - swingX0_; - dVdswingX = kSwingX_ * 0.5 * sin(2.0 * dSwingX); + RealType dSwingX = swingX - swingX0_; + RealType dVdswingX = kSwingX_ * 0.5 * sin(2.0 * dSwingX); p = 0.25 * kSwingX_ * (1.0 - cos(2.0 * dSwingX)); pot_ += p; tBody -= dVdswingX * V3X; @@ -102,8 +99,8 @@ namespace OpenMD { } if (restType_ & rtSwingY){ - dSwingY = swingY - swingY0_; - dVdswingY = kSwingY_ * 0.5 * sin(2.0 * dSwingY); + RealType dSwingY = swingY - swingY0_; + RealType dVdswingY = kSwingY_ * 0.5 * sin(2.0 * dSwingY); p = 0.25 * kSwingY_ * (1.0 - cos(2.0 * dSwingY)); pot_ += p; tBody -= dVdswingY * V3Y;