--- trunk/src/brains/ForceManager.cpp 2014/04/29 17:32:31 1993 +++ trunk/src/brains/ForceManager.cpp 2014/09/22 19:18:35 2020 @@ -57,7 +57,7 @@ #include "primitives/Torsion.hpp" #include "primitives/Inversion.hpp" #include "nonbonded/NonBondedInteraction.hpp" -#include "perturbations/ElectricField.hpp" +#include "perturbations/UniformField.hpp" #include "parallel/ForceMatrixDecomposition.hpp" #include @@ -405,9 +405,9 @@ namespace OpenMD { interactionMan_->setSimInfo(info_); interactionMan_->initialize(); - // We want to delay the cutoffs until after the interaction - // manager has set up the atom-atom interactions so that we can - // query them for suggested cutoff values + //! We want to delay the cutoffs until after the interaction + //! manager has set up the atom-atom interactions so that we can + //! query them for suggested cutoff values setupCutoffs(); info_->prepareTopology(); @@ -423,14 +423,14 @@ namespace OpenMD { ForceFieldOptions& fopts = forceField_->getForceFieldOptions(); - // Force fields can set options on how to scale van der Waals and - // electrostatic interactions for atoms connected via bonds, bends - // and torsions in this case the topological distance between - // atoms is: - // 0 = topologically unconnected - // 1 = bonded together - // 2 = connected via a bend - // 3 = connected via a torsion + //! Force fields can set options on how to scale van der Waals and + //! electrostatic interactions for atoms connected via bonds, bends + //! and torsions in this case the topological distance between + //! atoms is: + //! 0 = topologically unconnected + //! 1 = bonded together + //! 2 = connected via a bend + //! 3 = connected via a torsion vdwScale_.reserve(4); fill(vdwScale_.begin(), vdwScale_.end(), 0.0); @@ -448,8 +448,8 @@ namespace OpenMD { electrostaticScale_[2] = fopts.getelectrostatic13scale(); electrostaticScale_[3] = fopts.getelectrostatic14scale(); - if (info_->getSimParams()->haveElectricField()) { - ElectricField* eField = new ElectricField(info_); + if (info_->getSimParams()->haveUniformField()) { + UniformField* eField = new UniformField(info_); perturbations_.push_back(eField); }