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cmd_imd.C

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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: cmd_imd.C,v $
00013  *      $Author: johns $        $Locker:  $             $State: Exp $
00014  *      $Revision: 1.27 $      $Date: 2019/01/17 21:21:03 $
00015  *
00016  ***************************************************************************
00017  * DESCRIPTION:
00018  *   text commands for interactive MD simulation connection control
00019  ***************************************************************************/
00020 
00021 #ifdef VMDIMD
00022 #include "CmdIMD.h"
00023 #endif
00024 
00025 #include "IMDMgr.h"
00026 #include "CommandQueue.h"
00027 #include "VMDApp.h"
00028 #include "MoleculeList.h"
00029 #include "utilities.h"
00030 #include "config.h"    // for CMDLEN
00031 #include <stdlib.h>
00032 #include <tcl.h>
00033 
00034 int text_cmd_imd(ClientData cd, Tcl_Interp *interp, int argc,
00035                      const char *argv[]) {
00036 
00037 #ifdef VMDIMD
00038   VMDApp *app = (VMDApp *)cd;
00039   CommandQueue *cmdQueue = app->commandQueue; 
00040 
00041   if (argc == 1) {
00042     Tcl_AppendResult(interp, 
00043     "Need parameters for 'imd' command.  Possibilities include: \n",
00044     "pause [on|off|toggle]\n", 
00045     "detach\n",
00046     "kill\n",
00047     "connect <hostname> <port>\n",
00048     "transfer <rate>\n",
00049     "keep <rate>\n",
00050     "copyunitcell <on|off>\n",
00051     NULL);
00052     return TCL_ERROR;
00053 
00054   } else if (!strupncmp(argv[1], "pause", CMDLEN)) {   
00055     if ((argc == 3) && (!strupncmp(argv[2], "toggle", CMDLEN))) { //"imd pause"
00056       app->imdMgr->togglepause();
00057       cmdQueue->runcommand(new CmdIMDSim(CmdIMDSim::PAUSE_TOGGLE));
00058     }
00059     else if ((argc == 3) && (!strupncmp(argv[2], "on", CMDLEN))) {   //"imd pause on"
00060       app->imdMgr->pause();
00061       cmdQueue->runcommand(new CmdIMDSim(CmdIMDSim::PAUSE_ON));  
00062     }   
00063     else if ((argc == 3) && (!strupncmp(argv[2], "off", CMDLEN))) {   //"imd pause off"
00064       app->imdMgr->unpause();
00065       cmdQueue->runcommand(new CmdIMDSim(CmdIMDSim::PAUSE_OFF));  
00066     }  
00067     else {
00068       Tcl_AppendResult(interp, "Wrong arguments: imd pause <on|off|toggle>", NULL); 
00069       return TCL_ERROR;
00070     }
00071     
00072     if (!app->imdMgr->connected()) { 
00073       Tcl_AppendResult(interp, "No IMD connection available.", NULL);
00074       return TCL_ERROR;
00075     }
00076 
00077   } else if ((argc == 4) && (!strupncmp(argv[1], "connect", CMDLEN)) ) {
00078     int port = atoi(argv[3]);
00079     Molecule *mol = app->moleculeList->top();
00080     if (!mol) {
00081       Tcl_AppendResult(interp,      
00082         "Can't connect, no molecule loaded", NULL); 
00083       return TCL_ERROR;
00084     }
00085     if (app->imdMgr->connected()) {
00086       char buf[500];
00087       sprintf(buf, "Can't connect; already connected to simulation running on"
00088                    "host %s over port %d", app->imdMgr->gethost(), 
00089                    app->imdMgr->getport());
00090       Tcl_SetResult(interp, buf, TCL_VOLATILE);
00091       return TCL_ERROR;
00092     }
00093     if (!app->imd_connect(mol->id(), argv[2], port)) {
00094       Tcl_AppendResult(interp, "Unable to connect to host ", argv[2], 
00095         " on port ", argv[3], NULL);
00096       return TCL_ERROR;
00097     }
00098 
00099   } else if (argc == 2) {
00100     if (!app->imdMgr->connected()) {
00101       Tcl_AppendResult(interp, "No IMD connection available.", NULL);
00102       return TCL_ERROR;
00103     }
00104     else if (!strupncmp(argv[1], "detach", CMDLEN)) {
00105       app->imdMgr->detach();
00106       cmdQueue->runcommand(new CmdIMDSim(CmdIMDSim::DETACH));
00107     } else if (!strupncmp(argv[1], "kill", CMDLEN)) {
00108       app->imdMgr->kill();
00109       cmdQueue->runcommand(new CmdIMDSim(CmdIMDSim::KILL));
00110     } else {
00111       Tcl_AppendResult(interp, 
00112         "Usage: imd [pause | detach | kill]", NULL); 
00113       return TCL_ERROR; 
00114     }
00115 
00116   } else if ((argc == 3) && (!strupncmp(argv[1], "transfer", CMDLEN)) ) {
00117     int rate = atoi(argv[2]);
00118     app->imdMgr->set_trans_rate(rate);
00119     cmdQueue->runcommand(new CmdIMDRate(CmdIMDRate::TRANSFER, rate));
00120 
00121   } else if ((argc == 3) && (!strupncmp(argv[1], "keep", CMDLEN)) ) {
00122     int rate = atoi(argv[2]);
00123     app->imdMgr->set_keep_rate(rate);
00124     cmdQueue->runcommand(new CmdIMDRate(CmdIMDRate::KEEP, rate));
00125 
00126   } else if ((argc == 3) && (!strupncmp(argv[1], "copyunitcell", CMDLEN)) ) {
00127     if (!strupncmp(argv[2], "on", CMDLEN)) {
00128       app->imdMgr->set_copyunitcell(1);
00129       cmdQueue->runcommand(new CmdIMDCopyUnitCell(CmdIMDCopyUnitCell::COPYCELL_ON));
00130     } else {
00131       app->imdMgr->set_copyunitcell(0);
00132       cmdQueue->runcommand(new CmdIMDCopyUnitCell(CmdIMDCopyUnitCell::COPYCELL_OFF));
00133     }
00134   } else {
00135     return TCL_ERROR;
00136   }
00137 
00138   return TCL_OK; // No error
00139 #else
00140   Tcl_AppendResult(interp,
00141     "IMD functionality not present.  Recompile with IMD enabled.", NULL);
00142   return TCL_ERROR;
00143 #endif
00144 }
00145 
00146 

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