eabfTcl.C

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//
// The extended adaptive biasing force method has been contributed to NAMD by the following authors:
//
//    Haohao Fu and Christophe Chipot
//    Laboratoire International Associ\'e
//    Centre National de la Recherche Scientifique et University of Illinois at Urbana--Champaign
//    Unit\'e Mixte de Recherche No. 7565, Universit\'e de Lorraine
//    B.P. 70239, 54506 Vand\oe uvre-lès-Nancy cedex, France
//
// Copyright 2016, Centre National de la Recherche Scientifique
//

#ifndef LINK_CPP
#define LINK_CPP

#include "eabf.h"
#include "eabf1D.h"
#include "eabf2D.h"
#include "eabffunc.h"

#ifdef NAMD_TCL
#include <tcl.h>


// the point to the runtime parseABF object
static eABF* parse = 0;

// the interface to Tcl, startrun
static int Tcl_startrun(ClientData useless, Tcl_Interp* stupidTcl, int argc, Tcl_Obj *CONST objv[])
{
    std::string* argv = new std::string[argc];
    // the last objv is the dimension of free-energy surface
    for(int i=0; i<argc; i++)
    {
        argv[i] = Tcl_GetString(objv[i]);
    }

        // 1D eABF
        if (eabffunc::chartoint(argv[argc - 1]) == 1)
    {
                parse = new eABF1D(eabffunc::chartodouble(argv[1]),      // lowerboundary
                        eabffunc::chartodouble(argv[2]),      // upperboundary
                        eabffunc::chartodouble(argv[3]),      // width
                        eabffunc::chartodouble(argv[4]),    //krestr
                        std::string(argv[5]),             // outputfile
                        eabffunc::chartoint(argv[6]),         // outputfreq
                        bool(eabffunc::chartoint(argv[7])),   // restart
                        std::string(argv[8]),             // inputfile
                        bool(eabffunc::chartoint(argv[9])),  // outputgrad
                        eabffunc::chartoint(argv[10]),        // gradfreq
                        eabffunc::chartodouble(argv[11]));     // temperature
    }

        // 2D eABF
        if (eabffunc::chartoint(argv[argc - 1]) == 2)
    {
                parse = new eABF2D(eabffunc::chartodouble(argv[1]),      // lowerboundary
                        eabffunc::chartodouble(argv[2]),      // upperboundary
                        eabffunc::chartodouble(argv[3]),      // width
                        eabffunc::chartodouble(argv[4]),      // krestr
                        eabffunc::chartodouble(argv[5]),      // lowerboundary2
                        eabffunc::chartodouble(argv[6]),      // upperboundary2
                        eabffunc::chartodouble(argv[7]),      // width2
                        eabffunc::chartodouble(argv[8]),       // krestr2
                        std::string(argv[9]),             // outputfile
                        eabffunc::chartoint(argv[10]),         // outputfreq
                        bool(eabffunc::chartoint(argv[11])),   // restart
                        std::string(argv[12]),             // inputfile
                        bool(eabffunc::chartoint(argv[13])),  // outputgrad
                        eabffunc::chartoint(argv[14]),        // gradfreq
                        eabffunc::chartodouble(argv[15]));     // temperature
    }

        delete[] argv;
    return TCL_OK;
}

// the interface to tcl, updaterun
static int Tcl_updaterun(ClientData useless, Tcl_Interp* stupidTcl, int argc, Tcl_Obj *CONST argv[])
{
        std::string colvar = Tcl_GetString(argv[1]);
        parse->update(colvar);
    return TCL_OK;
}

// set col
static int Tcl_setcol(ClientData useless, Tcl_Interp* stupidTcl, int argc, Tcl_Obj *CONST argv[])
{
        std::vector<int> cols;
        for (int i = 1; i<argc; i++)
        {
                cols.push_back(eabffunc::chartoint(Tcl_GetString(argv[i])));
        }
        parse->setcolumn(cols);
        return TCL_OK;
}

// input: dimension lowerboundary upperboundary width outputfile file1 file2 ...
// or: dimension lowerboundary upperboundary width lowerboundary2 upperboundary2 width2 outputfile file1 file2...
static int Tcl_mergefile(ClientData useless, Tcl_Interp* stupidTcl, int argc, Tcl_Obj *CONST objv[])
{
        std::string* argv = new std::string[argc];
        // the last objv is the dimension of free-energy surface
        for (int i = 0; i < argc; i++)
        {
                argv[i] = Tcl_GetString(objv[i]);
        }

        // 1D eABF
        if (eabffunc::chartoint(argv[1]) == 1)
        {
                parse = new eABF1D(eabffunc::chartodouble(argv[2]),      // lowerboundary
                        eabffunc::chartodouble(argv[3]),      // upperboundary
                        eabffunc::chartodouble(argv[4]),      // width
                        0,                                 //krestr
                        std::string(argv[5]),             // outputfile
                        0,         // outputfreq
                        0,   // restart
                        "",             // inputfile
                        0,  // outputgrad
                        0,        // gradfreq
                        0);    // temperature

                // merge file
                for (int i = 6; i < argc; i++)
                {
                        parse->mergefile(argv[i], std::string(argv[5]));
                }
        }

        if (eabffunc::chartoint(argv[1]) == 2)
        {
                parse = new eABF2D(eabffunc::chartodouble(argv[2]),      // lowerboundary
                        eabffunc::chartodouble(argv[3]),      // upperboundary
                        eabffunc::chartodouble(argv[4]),      // width
                        0,                                  //krestr
                        eabffunc::chartodouble(argv[5]),      // lowerboundary2
                        eabffunc::chartodouble(argv[6]),      // upperboundary2
                        eabffunc::chartodouble(argv[7]),      // width2
                        0,                                 //krestr2
                        std::string(argv[8]),             // outputfile
                        0,         // outputfreq
                        0,   // restart
                        "",             // inputfile
                        0,  // outputgrad
                        0,   // gradfreq
                        0);        //temperature

                        // merge file 
                for (int i = 9; i < argc; i++)
                {
                        parse->mergefile(argv[i], std::string(argv[8]));
                }
        }

        delete[] argv;
        return TCL_OK;
}

extern "C" int Eabf_Init(Tcl_Interp* stupidTcl)
{
        // create Tcl process "startrun" and "updaterun"
        Tcl_CreateObjCommand(stupidTcl, "startrun", Tcl_startrun, (ClientData)0, (Tcl_CmdDeleteProc*)0);
        Tcl_CreateObjCommand(stupidTcl, "updaterun", Tcl_updaterun, (ClientData)0, (Tcl_CmdDeleteProc*)0);
        Tcl_CreateObjCommand(stupidTcl, "mergefile", Tcl_mergefile, (ClientData)0, (Tcl_CmdDeleteProc*)0);
        Tcl_CreateObjCommand(stupidTcl, "setcol", Tcl_setcol, (ClientData)0, (Tcl_CmdDeleteProc*)0);
        Tcl_PkgProvide(stupidTcl, "Eabf", "1.0.0");

        Tcl_Eval(stupidTcl, "puts \"eABF [package require Eabf]\"");

        return TCL_OK;
}

int eabf_static_init(Tcl_Interp *interp) {
  Tcl_StaticPackage(0,"Eabf",Eabf_Init,0);
  return Tcl_Eval(interp,"package ifneeded Eabf 1.0.0 {load {} Eabf}");
}

#endif // NAMD_TCL
#endif // LINK_CPP