IMDSim.h

00001 /***************************************************************************
00002 *cr
00003 *cr (C) Copyright 1995-2019 The Board of Trustees of the
00004 *cr University of Illinois
00005 *cr All Rights Reserved
00006 *cr
00007 ***************************************************************************/
00008 
00009 /***************************************************************************
00010 * RCS INFORMATION:
00011 *
00012 * $RCSfile: IMDSim.h,v $
00013 * $Author: johns $ $Locker: $ $State: Exp $
00014 * $Revision: 1.25 $ $Date: 2019年01月17日 21:20:59 $
00015 *
00016 ***************************************************************************
00017 * DESCRIPTION:
00018 * A class to handle the low-level setup and teardown of interactive MD
00019 * simulations.
00020 ***************************************************************************/
00021 #ifndef IMD_SIM_H
00022 #define IMD_SIM_H
00023 
00024 #include "imd.h"
00025 
00027 class IMDSim {
00028 public:
00031 enum IMDStates {IMDOFFLINE,IMDSTARTING,IMDRUNNING,IMDPAUSED};
00032 
00034 IMDSim(const char *, int);
00035 virtual ~IMDSim();
00036 
00037 int isConnected() const { return sock != 0; }
00038 int getSimState() const { return simstate; }
00039 int next_ts_available() const { return new_coords_ready; }
00040 
00042 virtual void update() {}
00043 
00046 virtual void get_next_ts(float *, IMDEnergies *) = 0;
00047 virtual void send_forces(int, int *, float *) = 0;
00048 
00049 virtual void pause() {}
00050 virtual void unpause() {}
00051 
00052 virtual void detach() {}
00053 virtual void kill() {}
00054 virtual void set_transrate(int) {}
00055 
00056 protected:
00057 void *sock;
00058 int new_coords_ready;
00059 int numcoords;
00060 int simstate; 
00061 int need2flip; 
00062 
00063 void disconnect();
00064 static void swap4_aligned(void *data, long ndata); 
00065 
00066 private:
00067 void handshake();
00068 };
00069 
00070 #endif