CudaGlobalMasterClient.h

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#ifndef CUDAGLOBALMASTERCLIENT_H
#define CUDAGLOBALMASTERCLIENT_H

#include "CudaUtils.h"
#include "NamdTypes.h"
#include <memory>
#include <string>
#include <vector>

class CudaGlobalMasterServer;
class Lattice;
class NodeReduction;
class Molecule;
class SimParameters;
class Controller;

class CudaGlobalMasterClient
    : public std::enable_shared_from_this<CudaGlobalMasterClient> {
#if defined(NAMD_CUDA) && defined(NODEGROUP_FORCE_REGISTER)
public:
  CudaGlobalMasterClient() {}
  virtual ~CudaGlobalMasterClient();
  virtual void initialize(
    const std::vector<std::string>& arguments,
    int deviceID, cudaStream_t stream);
  virtual void setStep(int64_t step) { m_step = step; }
  void setMaster(std::shared_ptr<CudaGlobalMasterServer> master) {
    m_master = master;
  }
  void subscribe(std::shared_ptr<CudaGlobalMasterServer> master);
  void unsubscribe();
  std::string name() { return m_name; }
  virtual void calculate() {}
  virtual bool requestedAtomsChanged() = 0;
  virtual bool requestedTotalForcesAtomsChanged() = 0;
  virtual bool requestedForcedAtomsChanged() = 0;
  virtual bool requestUpdateAtomPositions() = 0;
  virtual bool requestUpdateAtomTotalForces() = 0;
  virtual bool requestUpdateForcedAtoms() = 0;
  virtual bool requestUpdateMasses() = 0;
  virtual bool requestUpdateCharges() = 0;
  virtual bool requestUpdateLattice() = 0;
  virtual bool requestUpdateTransforms() { return false; }
  virtual bool requestUpdateVelocities() { return false; }
  virtual double *getAppliedForces() const = 0;
  virtual double *getPositions() = 0;
  virtual float *getMasses() = 0;
  virtual float *getCharges() = 0;
  virtual double *getTotalForces() = 0;
  virtual double *getLattice() = 0;
  virtual char *getTransforms() { return nullptr; }
  virtual double *getVelocities() { return nullptr; }
  virtual std::string updateFromTCLCommand(const std::vector<std::string>& arguments);
  void finishReductions(bool doEnergy, bool doVirial, NodeReduction *reduction);
  virtual const std::vector<AtomID> &getRequestedAtoms() const = 0;
  virtual const std::vector<AtomID> &getRequestedTotalForcesAtoms() const = 0;
  virtual const std::vector<AtomID> &getRequestedForcedAtoms() const = 0;

protected:
  virtual cudaStream_t getStream() = 0;
  virtual bool hasEnergy() const { return true; }
  virtual double getEnergy() const { return 0; }
  virtual bool hasVirial() const { return false; }
  virtual cudaTensor getVirial() const { return cudaTensor{0}; };
  virtual bool hasExtForce() const { return false; }
  virtual Vector getExtForce() const { return Vector{0}; };
  virtual bool useDefaultExtForceAndVirial() const { return true; };
  SimParameters* getSimParameters() const;
  Molecule* getMolecule() const;
  const Controller* getController() const;

  // APIs for future use for replica exchange
  bool replica_enabled() const;
  int replica_index() const;
  int num_replicas() const;
  void replica_comm_barrier();
  int replica_comm_recv(char* msg_data, int buf_len, int src_rep);
  int replica_comm_send(char* msg_data, int msg_len, int dest_rep);

protected:
  std::weak_ptr<CudaGlobalMasterServer> m_master;
  std::string m_name;
  int m_device_id;
  int64_t m_step;
  cudaTensor *m_d_ExtVirial;
  Vector *m_d_ExtForce;
#else
public:
  CudaGlobalMasterClient(std::string name, int deviceID);
#endif // defined(NAMD_CUDA) && defined(NODEGROUP_FORCE_REGISTER)
};

#endif // CUDAGLOBALMASTERCLIENT_H