tcl_commands.C Source File

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: tcl_commands.C,v $
00013  *      $Author: johns $        $Locker:  $             $State: Exp $
00014  *      $Revision: 1.58 $       $Date: 2022/01/20 18:45:59 $
00015  *
00016  ***************************************************************************
00017  * DESCRIPTION:
00018  *   Fundamental VMD Tcl text commands
00019  ***************************************************************************/
00020 
00021 #include <stdlib.h>
00022 #include <string.h>
00023 #include "c_compiler.h"
00024 #include "tcl.h"
00025 #include "TclCommands.h"
00026 #include "tcl_commands.h"
00027 #include "config.h"
00028 #include "utilities.h"
00029 #include "CUDAKernels.h"
00030 #include "WKFThreads.h"
00031 #include "vmd.h"
00032 #if defined(VMDCOLVARS)
00033 #include "colvarproxy_vmd.h"
00034 #endif
00035 
00036 
00037 class VMDApp;
00038 
00039 #define SIMPLE_TCL_OPT(string,result)       \
00040 if (!strcmp(argv[1], string)) {             \
00041   Tcl_AppendResult(interp, result, NULL);   \
00042   return TCL_OK;                            \
00043 }
00044 
00045 static int vmdinfo_tcl(ClientData, Tcl_Interp *interp,
00046                        int argc, const char *argv[]) {
00047   VMDApp *app = (VMDApp *)Tcl_GetAssocData(interp, "VMDApp", NULL);
00048 
00049   if (argc == 2) {
00050     SIMPLE_TCL_OPT("version", VMDVERSION);
00051     SIMPLE_TCL_OPT("versionmsg", VERSION_MSG);
00052     SIMPLE_TCL_OPT("authors", VMD_AUTHORS);
00053     SIMPLE_TCL_OPT("arch", VMD_ARCH);
00054     SIMPLE_TCL_OPT("options", VMD_OPTIONS);
00055     SIMPLE_TCL_OPT("www", VMD_HOMEPAGE);
00056     SIMPLE_TCL_OPT("wwwhelp", VMD_HELPPAGE);
00057 
00058     // return the C++ compiler language standard/level used
00059     if (!strcmp(argv[1], "compilers")) { 
00060       const char *ccversion = c_compiler_std();
00061 
00062 #if   (__cplusplus >= 202002L)
00063       const char *cxxversion = "C++ 2020";
00064 #elif (__cplusplus >= 201703L)
00065       const char *cxxversion = "C++ 2017";
00066 #elif (__cplusplus >= 201402L)
00067       const char *cxxversion = "C++ 2014";
00068 #elif (__cplusplus >= 201103L)
00069       const char *cxxversion = "C++ 2011";
00070 #elif (__cplusplus >= 199711L)
00071       const char *cxxversion = "C++ 2003";
00072 #else 
00073       const char *cxxversion = "C++ 1998";
00074 #endif
00075 
00076       Tcl_Obj *tcl_result = Tcl_NewListObj(0, NULL);
00077       Tcl_ListObjAppendElement(interp, tcl_result, Tcl_NewStringObj(ccversion, strlen(ccversion)));
00078       Tcl_ListObjAppendElement(interp, tcl_result, Tcl_NewStringObj(cxxversion, strlen(cxxversion)));
00079       Tcl_SetObjResult(interp, tcl_result);
00080       return TCL_OK;
00081     }
00082 
00083 
00084     // return the estimated amount of available physical memory
00085     if (!strcmp(argv[1], "freemem")) {
00086       long vmdcorefree = vmd_get_avail_physmem_mb();
00087       Tcl_Obj *tcl_result = Tcl_NewListObj(0, NULL);
00088       Tcl_ListObjAppendElement(interp, tcl_result, Tcl_NewIntObj(vmdcorefree));
00089       Tcl_SetObjResult(interp, tcl_result);
00090       return TCL_OK;
00091     }
00092 
00093 
00094     // return the number of available CPU cores
00095     if (!strcmp(argv[1], "numcpus")) {
00096 #if defined(VMDTHREADS)
00097       int numcpus = wkf_thread_numprocessors();
00098 #else
00099       int numcpus = 1;
00100 #endif
00101       Tcl_Obj *tcl_result = Tcl_NewListObj(0, NULL);
00102       Tcl_ListObjAppendElement(interp, tcl_result, Tcl_NewIntObj(numcpus));
00103       Tcl_SetObjResult(interp, tcl_result);
00104       return TCL_OK;
00105     }
00106 
00107 
00108     // return the CPU affinity list for the VMD process
00109     if (!strcmp(argv[1], "cpuaffinity")) {
00110       int numcpus = -1;
00111       int *cpuaffinitylist = NULL;
00112 
00113 #if defined(VMDTHREADS)
00114       cpuaffinitylist = wkf_cpu_affinitylist(&numcpus);
00115 #endif
00116       if (numcpus > 0 && cpuaffinitylist != NULL) {
00117         int i;
00118         Tcl_Obj *tcl_result = Tcl_NewListObj(0, NULL);
00119         for (i=0; i<numcpus; i++)
00120           Tcl_ListObjAppendElement(interp, tcl_result, Tcl_NewIntObj(cpuaffinitylist[i]));
00121         Tcl_SetObjResult(interp, tcl_result);
00122         return TCL_OK;
00123       }
00124 
00125       if (cpuaffinitylist != NULL)
00126         free(cpuaffinitylist);
00127 
00128       Tcl_AppendResult(interp, "CPU affinity query unavailable on this platform", NULL);
00129       return TCL_ERROR;
00130     }
00131 
00132 
00133     // return the number of available CUDA devices
00134     if (!strcmp(argv[1], "numcudadevices")) {
00135       int numdevices;
00136 #if defined(VMDCUDA)
00137       vmd_cuda_num_devices(&numdevices);
00138 #else
00139       numdevices = 0;
00140 #endif
00141       Tcl_Obj *tcl_result = Tcl_NewListObj(0, NULL);
00142       Tcl_ListObjAppendElement(interp, tcl_result, Tcl_NewIntObj(numdevices));
00143       Tcl_SetObjResult(interp, tcl_result);
00144       return TCL_OK;
00145     }
00146 
00147     // return the active display device (e.g. "text", "win", "cave", ...)
00148     if (!strcmp(argv[1], "dispdev")) {
00149       const char *disp = VMDgetDisplayTypeName();
00150       Tcl_AppendResult(interp, disp, NULL);
00151       return TCL_OK;
00152     }
00153 
00154     // return the MPI node name 
00155     if (!strcmp(argv[1], "nodename")) {
00156       Tcl_Obj *tcl_result = Tcl_NewListObj(0, NULL);
00157       Tcl_ListObjAppendElement(interp, tcl_result, Tcl_NewStringObj(app->par_name(), strlen(app->par_name())));
00158       Tcl_SetObjResult(interp, tcl_result);
00159       return TCL_OK;
00160     }  
00161 
00162     // return the MPI node rank 
00163     if (!strcmp(argv[1], "noderank")) {
00164       Tcl_Obj *tcl_result = Tcl_NewListObj(0, NULL);
00165       Tcl_ListObjAppendElement(interp, tcl_result, Tcl_NewIntObj(app->par_rank()));
00166       Tcl_SetObjResult(interp, tcl_result);
00167       return TCL_OK;
00168     }  
00169 
00170     // return the MPI node count
00171     if (!strcmp(argv[1], "nodecount")) {
00172       Tcl_Obj *tcl_result = Tcl_NewListObj(0, NULL);
00173       Tcl_ListObjAppendElement(interp, tcl_result, Tcl_NewIntObj(app->par_size()));
00174       Tcl_SetObjResult(interp, tcl_result);
00175       return TCL_OK;
00176     }  
00177   }
00178 
00179   Tcl_AppendResult(interp,
00180     "vmdinfo: version | versionmsg | authors | arch | \n"
00181     "freemem | numcpus | cpuaffinity | numcudadevices | \n"
00182     "dispdev | nodename | noderank | nodecount | \n"
00183     "options | www | wwwhelp", NULL);
00184   return TCL_ERROR;
00185 }
00186 
00187 
00188 int Vmd_Init(Tcl_Interp *interp) {
00189   VMDApp *app = (VMDApp *)Tcl_GetAssocData(interp, "VMDApp", NULL);
00190 
00191   //
00192   // Tcl string-based command bindings  
00193   // 
00194   Tcl_CreateCommand(interp, "animate", text_cmd_animate,
00195         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00196 
00197   Tcl_CreateCommand(interp, "axes", text_cmd_axes,
00198         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00199 
00200   Tcl_CreateCommand(interp, "color", text_cmd_color,
00201         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00202 
00203   Tcl_CreateCommand(interp, "display", text_cmd_display,
00204         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00205 
00206   Tcl_CreateCommand(interp, "imd", text_cmd_imd,
00207         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00208 
00209   Tcl_CreateCommand(interp, "light", text_cmd_light,
00210         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00211 
00212 #ifdef VMDPYTHON
00213   Tcl_CreateCommand(interp, "gopython", text_cmd_gopython,
00214         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00215 #endif
00216 
00217   Tcl_CreateCommand(interp, "material", text_cmd_material,
00218         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00219 
00220   Tcl_CreateCommand(interp, "mobile", text_cmd_mobile,
00221         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00222 
00223   Tcl_CreateCommand(interp, "mol", text_cmd_mol,
00224         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00225 
00226   Tcl_CreateCommand(interp, "molecule", text_cmd_mol,
00227         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00228 
00229   Tcl_CreateCommand(interp, "mouse", text_cmd_mouse,
00230         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00231 
00232   Tcl_CreateCommand(interp, "parallel", text_cmd_parallel,
00233         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00234 
00235   Tcl_CreateCommand(interp, "plugin", text_cmd_plugin,
00236         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00237 
00238   Tcl_CreateCommand(interp, "pointlight", text_cmd_point_light,
00239         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00240 
00241   Tcl_CreateCommand(interp, "profile", text_cmd_profile,
00242         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00243 
00244   Tcl_CreateCommand(interp, "render", text_cmd_render,
00245         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00246 
00247   Tcl_CreateCommand(interp, "rock", text_cmd_rock,
00248         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00249 
00250   Tcl_CreateCommand(interp, "rotate", text_cmd_rotate,
00251         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00252 
00253   Tcl_CreateCommand(interp, "rotmat", text_cmd_rotmat,
00254         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00255 
00256   Tcl_CreateCommand(interp, "sleep", text_cmd_sleep,
00257         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00258 
00259   Tcl_CreateCommand(interp, "spaceball", text_cmd_spaceball,
00260         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00261 
00262   Tcl_CreateCommand(interp, "stage", text_cmd_stage,
00263         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00264 
00265 #if defined(VMDTK) && !defined(_MSC_VER)
00266   Tcl_CreateCommand(interp, "tkrender", text_cmd_tkrender,
00267         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00268 #endif
00269 
00270   Tcl_CreateCommand(interp, "tool", text_cmd_tool,
00271         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00272 
00273   Tcl_CreateCommand(interp, "translate", text_cmd_translate,
00274         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00275 
00276   Tcl_CreateCommand(interp, "user", text_cmd_user,
00277         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00278 
00279   Tcl_CreateCommand(interp, "vmd_label", text_cmd_label,
00280         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00281 
00282   Tcl_CreateCommand(interp, "vmd_menu", text_cmd_menu,
00283         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00284 
00285   Tcl_CreateCommand(interp, "vmd_scale", text_cmd_scale,
00286         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00287 
00288   Tcl_CreateCommand(interp, "videostream", text_cmd_videostream,
00289         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00290 
00291   Tcl_CreateCommand(interp, "vmdbench", text_cmd_vmdbench,
00292         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00293 
00294   Tcl_CreateCommand(interp, "vmdcollab", text_cmd_collab,
00295         (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00296 
00297   Tcl_CreateCommand(interp, "vmdinfo", vmdinfo_tcl,
00298         (ClientData) NULL, (Tcl_CmdDeleteProc *) NULL);
00299   
00300   
00301   //
00302   // Tcl object-based command bindings  
00303   //
00304 #if defined(VMDCOLVARS)
00305   Tcl_CreateObjCommand(interp, "colvars", tcl_colvars, (ClientData) app, (Tcl_CmdDeleteProc*) NULL);
00306   Tcl_CreateObjCommand(interp, "cv", tcl_colvars, (ClientData) app, (Tcl_CmdDeleteProc*) NULL);
00307   Tcl_PkgProvide (interp, "colvars", COLVARS_VERSION);
00308 #endif
00309 
00310 #if 0
00311   Tcl_CreateObjCommand(interp, "fastpbc", obj_fastpbc,
00312                        (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00313 #endif
00314 
00315   Tcl_CreateObjCommand(interp, "graphlayout", obj_graphlayout,
00316                        (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00317 
00318   Tcl_CreateObjCommand(interp,  "gettimestep", cmd_gettimestep,
00319                        (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00320 
00321   Tcl_CreateObjCommand(interp, "mdffi", obj_mdff_cc,
00322                        (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00323   
00324   Tcl_CreateObjCommand(interp, "voltool", obj_voltool,
00325                        (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00326 
00327   Tcl_CreateObjCommand(interp,  "measure", obj_measure,
00328                        (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00329 
00330   Tcl_CreateObjCommand(interp,  "rawtimestep", cmd_rawtimestep,
00331                        (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00332 
00333   Tcl_CreateObjCommand(interp,  "segmentation", obj_segmentation,
00334                        (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00335 
00336 #if defined(VMDTKCON)
00337   Tcl_CreateObjCommand(interp,"vmdcon", tcl_vmdcon,
00338                        (ClientData)NULL, (Tcl_CmdDeleteProc*)NULL);
00339 #endif
00340 
00341 #if 0
00342   Tcl_CreateObjCommand(interp, "volgradient", obj_volgradient,
00343                        (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00344 #endif
00345   
00346   Tcl_CreateObjCommand(interp,  "volmap", obj_volmap,
00347                        (ClientData) app, (Tcl_CmdDeleteProc *) NULL);
00348 
00349   return TCL_OK;
00350 }
00351