--- branches/development/src/brains/SimInfo.hpp 2011/04/29 17:25:12 1553 +++ branches/development/src/brains/SimInfo.hpp 2011/05/26 13:55:04 1569 @@ -298,9 +298,9 @@ namespace OpenMD{ void update(); /** - * Setup Fortran Simulation + * Do final bookkeeping before Force managers need their data. */ - void setupFortran(); + void prepareTopology(); /** Returns the local index manager */ @@ -351,6 +351,7 @@ namespace OpenMD{ * processor, these should be identical. */ vector getGlobalGroupIndices(); + string getFinalConfigFileName() { return finalConfigFileName_; @@ -410,8 +411,8 @@ namespace OpenMD{ } - bool isFortranInitialized() { - return fortranInitialized_; + bool isTopologyDone() { + return topologyDone_; } bool getCalcBoxDipole() { @@ -585,7 +586,20 @@ namespace OpenMD{ vector identArray_; public: vector getIdentArray() { return identArray_; } + private: + + /** + * A vector which contains the fractional contribution of an + * atom's mass to the total mass of the cutoffGroup that atom + * belongs to. In the case of single atom cutoff groups, the mass + * factor for that atom is 1. For massless atoms, the factor is + * also 1. + */ + vector massFactors_; + public: + vector getMassFactors() { return massFactors_; } private: + /// lists to handle atoms needing special treatment in the non-bonded interactions PairList excludedInteractions_; /**< atoms excluded from interacting with each other */ @@ -616,7 +630,9 @@ namespace OpenMD{ string restFileName_; - bool fortranInitialized_; /** flag to indicate whether the fortran side is initialized */ + bool topologyDone_; /** flag to indicate whether the topology has + been scanned and all the relevant + bookkeeping has been done*/ bool calcBoxDipole_; /**< flag to indicate whether or not we calculate the simulation box dipole moment */