23 #include "Constraint.h"
26 #include <boost/mpi.hpp>
44 COPSS(boost::mpi::communicator& comm,
45 unsigned int frequency) :
54 myout_<<
"In PreSimulation"<<std::endl;
63 using std::setprecision;
69 f[0][0] = 1.000000*f[0][0];
75 myout_ <<
" Post simulation"<<std::endl;
unsigned GetWalkerID() const
Get walker ID.
std::vector< CollectiveVariable * > CVList
List of Collective Variables.
Wrapper class for COPSS simulations.
Class containing a snapshot of the current simulation in time.
void Serialize(Json::Value &) const override
Serialize the class.
const mxx::comm & GetCommunicator() const
Get communicator for walker.
std::ofstream myout_
Output stream for debug output.
Interface for Constraint implementations.
void PreSimulation(Snapshot *, const CVList &) override
Pre-Simulation Hook.
void PostSimulation(Snapshot *, const CVList &) override
Post-Simulation Hook.
const std::vector< Vector3 > & GetForces() const
Access the per-particle forces.
COPSS(boost::mpi::communicator &comm, unsigned int frequency)
Constructor.
void PostIntegration(Snapshot *snapshot, const CVList &) override
Post-Integration Hook.