Node.h

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/*
   Master BOC.  coordinates startup, close down of each PE
   Also owns pointers to common objects needed by system                
   Many utility static methods are owned by Node.
*/

#ifndef _NODE_H
#define _NODE_H

#include "charm++.h"

#include "main.h"

// BEGIN LA
class Random;
// END LA

#ifdef SOLARIS
extern "C" int gethostname( char *name, int namelen);
#endif

class Vector;

#include "ProcessorPrivate.h"
#include "Node.decl.h"

class PatchMap;
class AtomMap;
class ProxyMgr;
class ComputeMap;
class PatchMgr;
class Molecule;
class Parameters;
class SimParameters;
class ConfigList;
class PDB;
class WorkDistrib;
class PatchMgr;
class ComputeMgr;
class Communicate;
class Namd;
class NamdState;
class Output;
class LdbCoordinator;
class ScriptTcl;
class IMDOutput;
class Vector;
class colvarmodule;
class CheckpointMsg;
class Lattice;
class ControllerState;

#ifdef MEM_OPT_VERSION
class ParallelIOMgr;
#endif

// Message to send our per processor BOC's list of groupIDs of
// all other BOC's
class GroupInitMsg : public CMessage_GroupInitMsg
{
public:
  BOCgroup group;
};

#define MAX_SCRIPT_PARAM_SIZE 128
class ScriptParamMsg : public CMessage_ScriptParamMsg {
public:
  char param[MAX_SCRIPT_PARAM_SIZE];
  char value[MAX_SCRIPT_PARAM_SIZE];
};

class Node : public CBase_Node
{
public:

  Node(GroupInitMsg *msg);
  ~Node(void);

  // Singleton Access method
  inline static Node *Object() {return CkpvAccess(Node_instance);}

  // Run for the number of steps specified in the sim_parameters
  static void messageRun();
  void run();                  

  // Change parameters in mid-run
  void enableScriptBarrier();  
  void scriptBarrier(void);
  void scriptParam(ScriptParamMsg *);

  void reloadCharges(const char *filename);
  void reloadCharges(float charge[], int n);

  void reloadGridforceGrid(const char *key);
  void reloadGridforceGrid(int gridnum);
  void updateGridScale(const char* key, Vector scale);
  void updateGridScale(int gridnum, float sx, float sy, float sz);

  void reloadStructure(const char *, const char *);
  void resendMolecule();
  void resendMolecule2();

  void sendCheckpointReq(int remote, const char *key, int task, Lattice &lat, ControllerState &cs);
  void recvCheckpointReq(CheckpointMsg*);
  void recvCheckpointAck(CheckpointMsg*);
  
  void sendEnableExitScheduler(void);
  void recvEnableExitScheduler(void);
  void enableExitScheduler(void);
  void exitScheduler(void);

  void sendEnableEarlyExit(void);
  void recvEnableEarlyExit(void);
  void enableEarlyExit(void);
  void earlyExit(void);

  // Charm Entry point - Read in system data, get all ready to simulate
  static void messageStartUp();
  void startup();

  void mallocTest(int);
  void mallocTestQd(void);
  int mallocTest_size;
  
#ifdef MEM_OPT_VERSION
  ParallelIOMgr *ioMgr;
#endif

  float initVM, initRSS;
  float measureMemory();

  // Charm Entry point - synchronize on BOC creation and startup
  static void messageBOCCheckIn();
  void BOCCheckIn();
  void awaitBOCCheckIn();

  // Utility for storing away simulation data for Node
  void saveMolDataPointers(NamdState *);

  // entry methods for BG/P HPM (performance counters) library
  void startHPM();
  void stopHPM();
  
  //entry methods for trace barriers
  int curTimeStep;
  void traceBarrier(int turnOnTrace, int step);
  void resumeAfterTraceBarrier(CkReductionMsg *msg);

  //entry methods for measuring flops barriers
  int curMFlopStep;
  void papiMeasureBarrier(int turnOnMeasure, int step);
  void resumeAfterPapiMeasureBarrier(CkReductionMsg *msg);
  
  void outputPatchComputeMaps(const char *filename, int tag);

  //to show whether +traceoff is specified
  bool specialTracing;
  
  // Made public for pmeAid;
  WorkDistrib *workDistrib;

  // Made public in order to access the ComputeGlobal on the node
  ComputeMgr *computeMgr;
  
  // BEGIN LA
  Random *rand;
  // END LA
  
  // NAMD 1.X molecule database objects - must be public for now
  Molecule *molecule;
  Parameters *parameters;
  SimParameters *simParameters;
  ConfigList *configList;
  PDB *pdb;
  NamdState *state;
  Output *output;
  IMDOutput *imd;
  colvarmodule *colvars;
  Vector *coords;  // Only exists during measure from Tcl

  // Remove these calls?
  int myid() { return CkMyPe(); }
  int numNodes() { return CkNumPes(); }

  void setScript(ScriptTcl *s) { script = s; }
  ScriptTcl *getScript(void) { return script; } 

#ifdef OPENATOM_VERSION
  doneMoaStart();
#endif //OPENATOM_VERSION

  protected:
  // Map Databases - they have a singleton this access method ::Object()
  AtomMap    *atomMap;
  PatchMap   *patchMap;
  ComputeMap *computeMap;
  LdbCoordinator *ldbCoordinator;

private:  
  void bindBocVars();

  void namdOneCommInit();
  void namdOneRecv();
  void namdOneSend();
  void threadInit();
  void buildSequencers();

  PatchMgr *patchMgr;
  ProxyMgr *proxyMgr;
  Namd *namd;
  ScriptTcl *script;

  // Startup phase
  int startupPhase;
  int localRankOnNode;
#if defined(CMK_BALANCED_INJECTION_API) && CMK_BALANCED_INJECTION_API != 0
  int balancedInjectionLevel;
#endif

  int recvCheckpointCReq_index;
  int recvCheckpointCAck_index;
};

#endif /* _NODE_H */