コード例 #1
0
ファイル: gaussformat.cpp プロジェクト: dspoel/openbabel
// Reading Gaussian output has been tested for G98 and G03 to some degree
// If you have problems (or examples of older output), please contact
// the [email protected] mailing list and/or post a bug
bool GaussianOutputFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv)
{
    OBMol* pmol = pOb->CastAndClear<OBMol>();
    if(pmol==NULL)
        return false;

    //Define some references so we can use the old parameter names
    istream &ifs = *pConv->GetInStream();
    OBMol &mol = *pmol;
    const char* title = pConv->GetTitle();

    char buffer[BUFF_SIZE];
    string str,str1,str2,thermo_method;
    double x,y,z;
    OBAtom *atom;
    vector<string> vs,vs2;
    int total_charge = 0;
    unsigned int spin_multiplicity = 1;
    bool hasPartialCharges = false;
    string chargeModel; // descriptor for charges (e.g. "Mulliken")

    // Variable for G2/G3/G4 etc. calculations
    double ezpe,Hcorr,Gcorr,E0,CV;
    bool ezpe_set=false,Hcorr_set=false,Gcorr_set=false,E0_set=false,CV_set=false;
    double temperature = 0; /* Kelvin */
    std::vector<double> Scomponents;
    // Electrostatic potential
    OBFreeGrid *esp = NULL;

    // coordinates of all steps
    // Set conformers to all coordinates we adopted
    std::vector<double*> vconf; // index of all frames/conformers
    std::vector<double> coordinates; // coordinates in each frame
    int natoms = 0; // number of atoms -- ensure we don't go to a new job with a different molecule

    // OBConformerData stores information about multiple steps
    // we can change attribute later if needed (e.g., IRC)
    OBConformerData *confData = new OBConformerData();
    confData->SetOrigin(fileformatInput);
    std::vector<unsigned short> confDimensions = confData->GetDimension(); // to be fair, set these all to 3D
    std::vector<double>         confEnergies   = confData->GetEnergies();
    std::vector< std::vector< vector3 > > confForces = confData->GetForces();

    //Vibrational data
    std::vector< std::vector< vector3 > > Lx;
    std::vector<double> Frequencies, Intensities;
    //Rotational data
    std::vector<double> RotConsts(3);
    int RotSymNum=1;
    OBRotationData::RType RotorType = OBRotationData::UNKNOWN;

    // Translation vectors (if present)
    vector3 translationVectors[3];
    int numTranslationVectors = 0;

    //Electronic Excitation data
    std::vector<double> Forces, Wavelengths, EDipole,
        RotatoryStrengthsVelocity, RotatoryStrengthsLength;

    // Orbital data
    std::vector<double> orbitals;
    std::vector<std::string> symmetries;
    int aHOMO, bHOMO, betaStart;
    aHOMO = bHOMO = betaStart = -1;

    int i=0;
    bool no_symmetry=false;
    char coords_type[25];

    //Prescan file to find second instance of "orientation:"
    //This will be the kind of coords used in the chk/fchk file
    //Unless the "nosym" keyword has been requested
    while (ifs.getline(buffer,BUFF_SIZE))
    {
        if (strstr(buffer,"Symmetry turned off by external request.") != NULL)
        {
            // The "nosym" keyword has been requested
            no_symmetry = true;
        }
        if (strstr(buffer,"orientation:") !=NULL)
        {
            i++;
            tokenize (vs, buffer);
            // gotta check what types of orientation are present
            strncpy (coords_type, vs[0].c_str(), 24);
            strcat (coords_type, " orientation:");
        }
        if ((no_symmetry && i==1) || i==2)
            break;
    }
    // Reset end-of-file pointers etc.
    ifs.clear();
    ifs.seekg(0);  //rewind

    mol.BeginModify();
    while (ifs.getline(buffer,BUFF_SIZE))
    {
        if(strstr(buffer, "Entering Gaussian") != NULL)
        {
            //Put some metadata into OBCommentData
            string comment("Gaussian ");

            if(NULL != strchr(buffer,'='))
            {
                comment += strchr(buffer,'=')+2;
                comment += "";
                for(unsigned i=0; i<115 && ifs; ++i)
                {
                    ifs.getline(buffer,BUFF_SIZE);
                    if(strstr(buffer,"Revision") != NULL)
                    {
                        if (buffer[strlen(buffer)-1] == ',')
                        {
                            buffer[strlen(buffer)-1] = '\0';
                        }
                        add_unique_pairdata_to_mol(&mol,"program",buffer,0);
                    }
                    else if(buffer[1]=='#')
                    {
                        //the line describing the method
                        comment += buffer;
                        OBCommentData *cd = new OBCommentData;
                        cd->SetData(comment);
                        cd->SetOrigin(fileformatInput);
                        mol.SetData(cd);

                        tokenize(vs,buffer);
                        if (vs.size() > 1)
                        {
                            char *str = strdup(vs[1].c_str());
                            char *ptr = strchr(str,'/');

                            if (NULL != ptr)
                            {
                                *ptr = ' ';
                                add_unique_pairdata_to_mol(&mol,"basis",ptr,0);
                                *ptr = '\0';
                                add_unique_pairdata_to_mol(&mol,"method",str,0);
                            }
                        }

                        break;
                    }
                }
            }
        }

        else if (strstr(buffer,"Multiplicity") != NULL)
        {
            tokenize(vs, buffer, " \t\n");
            if (vs.size() == 6)
            {
                total_charge = atoi(vs[2].c_str());
                spin_multiplicity = atoi(vs[5].c_str());
            }

            ifs.getline(buffer,BUFF_SIZE);
        }
        else if (strstr(buffer, coords_type) != NULL)
        {
            numTranslationVectors = 0; // ignore old translationVectors
            ifs.getline(buffer,BUFF_SIZE);      // ---------------
            ifs.getline(buffer,BUFF_SIZE);      // column headings
            ifs.getline(buffer,BUFF_SIZE);	// column headings
            ifs.getline(buffer,BUFF_SIZE);	// ---------------
            ifs.getline(buffer,BUFF_SIZE);
            tokenize(vs,buffer);
            while (vs.size()>4)
            {
                int corr = vs.size()==5 ? -1 : 0; //g94; later versions have an extra column
                x = atof((char*)vs[3+corr].c_str());
                y = atof((char*)vs[4+corr].c_str());
                z = atof((char*)vs[5+corr].c_str());
                int atomicNum = atoi((char*)vs[1].c_str());

                if (atomicNum > 0) // translation vectors are "-2"
                {
                    if (natoms == 0) { // first time reading the molecule, create each atom
                        atom = mol.NewAtom();
                        atom->SetAtomicNum(atoi((char*)vs[1].c_str()));
                    }
                    coordinates.push_back(x);
                    coordinates.push_back(y);
                    coordinates.push_back(z);
                }
                else {
                    translationVectors[numTranslationVectors++].Set(x, y, z);
                }

                if (!ifs.getline(buffer,BUFF_SIZE)) {
                    break;
                }
                tokenize(vs,buffer);
            }
            // done with reading atoms
            natoms = mol.NumAtoms();
            if(natoms==0)
                return false;
            // malloc / memcpy
            double *tmpCoords = new double [(natoms)*3];
            memcpy(tmpCoords, &coordinates[0], sizeof(double)*natoms*3);
            vconf.push_back(tmpCoords);
            coordinates.clear();
            confDimensions.push_back(3); // always 3D -- OBConformerData allows mixing 2D and 3D structures
        }
        else if(strstr(buffer,"Dipole moment") != NULL)
        {
            ifs.getline(buffer,BUFF_SIZE); // actual components   X ###  Y #### Z ###
            tokenize(vs,buffer);
            if (vs.size() >= 6)
            {
                OBVectorData *dipoleMoment = new OBVectorData;
                dipoleMoment->SetAttribute("Dipole Moment");
                double x, y, z;
                x = atof(vs[1].c_str());
                y = atof(vs[3].c_str());
                z = atof(vs[5].c_str());
                dipoleMoment->SetData(x, y, z);
                dipoleMoment->SetOrigin(fileformatInput);
                mol.SetData(dipoleMoment);
            }
            if (!ifs.getline(buffer,BUFF_SIZE)) break;
        }
        else if(strstr(buffer,"Traceless Quadrupole moment") != NULL)
        {
            ifs.getline(buffer,BUFF_SIZE); // actual components XX ### YY #### ZZ ###
            tokenize(vs,buffer);
            ifs.getline(buffer,BUFF_SIZE); // actual components XY ### XZ #### YZ ###
            tokenize(vs2,buffer);
            if ((vs.size() >= 6) && (vs2.size() >= 6))
            {
                double Q[3][3];
                OpenBabel::OBMatrixData *quadrupoleMoment = new OpenBabel::OBMatrixData;

                Q[0][0] = atof(vs[1].c_str());
                Q[1][1] = atof(vs[3].c_str());
                Q[2][2] = atof(vs[5].c_str());
                Q[1][0] = Q[0][1] = atof(vs2[1].c_str());
                Q[2][0] = Q[0][2] = atof(vs2[3].c_str());
                Q[2][1] = Q[1][2] = atof(vs2[5].c_str());
                matrix3x3 quad(Q);

                quadrupoleMoment->SetAttribute("Traceless Quadrupole Moment");
                quadrupoleMoment->SetData(quad);
                quadrupoleMoment->SetOrigin(fileformatInput);
                mol.SetData(quadrupoleMoment);
            }
            if (!ifs.getline(buffer,BUFF_SIZE)) break;
        }
        else if(strstr(buffer,"Exact polarizability") != NULL)
        {
            // actual components XX, YX, YY, XZ, YZ, ZZ
            tokenize(vs,buffer);
            if (vs.size() >= 8)
            {
                double Q[3][3];
                OpenBabel::OBMatrixData *pol_tensor = new OpenBabel::OBMatrixData;

                Q[0][0] = atof(vs[2].c_str());
                Q[1][1] = atof(vs[4].c_str());
                Q[2][2] = atof(vs[7].c_str());
                Q[1][0] = Q[0][1] = atof(vs[3].c_str());
                Q[2][0] = Q[0][2] = atof(vs[5].c_str());
                Q[2][1] = Q[1][2] = atof(vs[6].c_str());
                matrix3x3 pol(Q);

                pol_tensor->SetAttribute("Exact polarizability");
                pol_tensor->SetData(pol);
                pol_tensor->SetOrigin(fileformatInput);
                mol.SetData(pol_tensor);
            }
            if (!ifs.getline(buffer,BUFF_SIZE)) break;
        }
        else if(strstr(buffer,"Total atomic charges") != NULL ||
                strstr(buffer,"Mulliken atomic charges") != NULL)
        {
            hasPartialCharges = true;
            chargeModel = "Mulliken";
            ifs.getline(buffer,BUFF_SIZE);	// column headings
            ifs.getline(buffer,BUFF_SIZE);
            tokenize(vs,buffer);
            while (vs.size() >= 3 &&
                    strstr(buffer,"Sum of ") == NULL)
            {
                atom = mol.GetAtom(atoi(vs[0].c_str()));
                if (!atom)
                    break;
                atom->SetPartialCharge(atof(vs[2].c_str()));

                if (!ifs.getline(buffer,BUFF_SIZE)) break;
                tokenize(vs,buffer);
            }
        }
        else if (strstr(buffer, "Atomic Center") != NULL)
        {
            // Data points for ESP calculation
            tokenize(vs,buffer);
            if (NULL == esp)
                esp = new OpenBabel::OBFreeGrid();
            if (vs.size() == 8)
            {
                esp->AddPoint(atof(vs[5].c_str()),atof(vs[6].c_str()),
                              atof(vs[7].c_str()),0);
            }
            else if (vs.size() > 5)
            {
                double x,y,z;
                if (3 == sscanf(buffer+32,"%10lf%10lf%10lf",&x,&y,&z))
                {
                    esp->AddPoint(x,y,z,0);
                }
            }
        }
        else if (strstr(buffer, "ESP Fit Center") != NULL)
        {
            // Data points for ESP calculation
            tokenize(vs,buffer);
            if (NULL == esp)
                esp = new OpenBabel::OBFreeGrid();
            if (vs.size() == 9)
            {
                esp->AddPoint(atof(vs[6].c_str()),atof(vs[7].c_str()),
                              atof(vs[8].c_str()),0);
            }
            else if (vs.size() > 6)
            {
                double x,y,z;
                if (3 == sscanf(buffer+32,"%10lf%10lf%10lf",&x,&y,&z))
                {
                    esp->AddPoint(x,y,z,0);
                }
            }
        }
        else if (strstr(buffer, "Electrostatic Properties (Atomic Units)") != NULL)
        {
            int i,np;
            OpenBabel::OBFreeGridPoint *fgp;
            OpenBabel::OBFreeGridPointIterator fgpi;
            for(i=0; (i<5); i++)
            {
                ifs.getline(buffer,BUFF_SIZE);	// skip line
            }
            // Assume file is correct and that potentials are present
            // where they should.
            np = esp->NumPoints();
            fgpi = esp->BeginPoints();
            i = 0;
            for(fgp = esp->BeginPoint(fgpi); (NULL != fgp); fgp = esp->NextPoint(fgpi))
            {
                ifs.getline(buffer,BUFF_SIZE);
                tokenize(vs,buffer);
                if (vs.size() >= 2)
                {
                    fgp->SetV(atof(vs[2].c_str()));
                    i++;
                }
            }
            if (i == np)
            {
                esp->SetAttribute("Electrostatic Potential");
                mol.SetData(esp);
            }
            else
            {
                cout << "Read " << esp->NumPoints() << " ESP points i = " << i << "\n";
            }
        }
        else if (strstr(buffer, "Charges from ESP fit") != NULL)
        {
            hasPartialCharges = true;
            chargeModel = "ESP";
            ifs.getline(buffer,BUFF_SIZE);	// Charge / dipole line
            ifs.getline(buffer,BUFF_SIZE); // column header
            ifs.getline(buffer,BUFF_SIZE); // real charges
            tokenize(vs,buffer);
            while (vs.size() >= 3 &&
                    strstr(buffer,"-----") == NULL)
            {
                atom = mol.GetAtom(atoi(vs[0].c_str()));
                if (!atom)
                    break;
                atom->SetPartialCharge(atof(vs[2].c_str()));

                if (!ifs.getline(buffer,BUFF_SIZE)) break;
                tokenize(vs,buffer);
            }
        }
        else if(strstr(buffer,"Natural Population") != NULL)
        {
            hasPartialCharges = true;
            chargeModel = "NBO";
            ifs.getline(buffer,BUFF_SIZE);	// column headings
            ifs.getline(buffer,BUFF_SIZE);  // again
            ifs.getline(buffer,BUFF_SIZE);  // again (-----)
            ifs.getline(buffer,BUFF_SIZE); // real data
            tokenize(vs,buffer);
            while (vs.size() >= 3 &&
                    strstr(buffer,"=====") == NULL)
            {
                atom = mol.GetAtom(atoi(vs[1].c_str()));
                if (!atom)
                    break;
                atom->SetPartialCharge(atof(vs[2].c_str()));

                if (!ifs.getline(buffer,BUFF_SIZE)) break;
                tokenize(vs,buffer);
            }
        }
        else if(strstr(buffer, " Frequencies -- ")) //vibrational frequencies
        {
            //The info should appear only once as several blocks starting with this line
            tokenize(vs, buffer);
            for(unsigned int i=2; i<vs.size(); ++i)
                Frequencies.push_back(atof(vs[i].c_str()));
            ifs.getline(buffer,BUFF_SIZE); //Red. masses
            ifs.getline(buffer,BUFF_SIZE); //Frc consts
            ifs.getline(buffer,BUFF_SIZE); //IR Inten
            tokenize(vs, buffer);
            for(unsigned int i=3; i<vs.size(); ++i)
                Intensities.push_back(atof(vs[i].c_str()));

            ifs.getline(buffer, BUFF_SIZE); // column labels or Raman intensity
            if(strstr(buffer, "Raman Activ")) {
                ifs.getline(buffer, BUFF_SIZE); // Depolar (P)
                ifs.getline(buffer, BUFF_SIZE); // Depolar (U)
                ifs.getline(buffer, BUFF_SIZE); // column labels
            }
            ifs.getline(buffer, BUFF_SIZE); // actual displacement data
            tokenize(vs, buffer);
            vector<vector3> vib1, vib2, vib3;
            double x, y, z;
            while(vs.size() >= 5) {
                for (unsigned int i = 2; i < vs.size()-2; i += 3) {
                    x = atof(vs[i].c_str());
                    y = atof(vs[i+1].c_str());
                    z = atof(vs[i+2].c_str());

                    if (i == 2)
                        vib1.push_back(vector3(x, y, z));
                    else if (i == 5)
                        vib2.push_back(vector3(x, y, z));
                    else if (i == 8)
                        vib3.push_back(vector3(x, y, z));
                }

                if (!ifs.getline(buffer, BUFF_SIZE))
                    break;
                tokenize(vs,buffer);
            }
            Lx.push_back(vib1);
            if (vib2.size())
                Lx.push_back(vib2);
            if (vib3.size())
                Lx.push_back(vib3);
        }

        else if(strstr(buffer, " This molecule is "))//rotational data
        {
            if(strstr(buffer, "asymmetric"))
                RotorType = OBRotationData::ASYMMETRIC;
            else if(strstr(buffer, "symmetric"))
                RotorType = OBRotationData::SYMMETRIC;
            else if(strstr(buffer, "linear"))
                RotorType = OBRotationData::LINEAR;
            else
                RotorType = OBRotationData::UNKNOWN;
            ifs.getline(buffer,BUFF_SIZE); //symmetry number
            tokenize(vs, buffer);
            RotSymNum = atoi(vs[3].c_str());
        }

        else if(strstr(buffer, "Rotational constant"))
        {
            tokenize(vs, buffer);
            RotConsts.clear();
            for (unsigned int i=3; i<vs.size(); ++i)
                RotConsts.push_back(atof(vs[i].c_str()));
        }

        else if(strstr(buffer, "alpha electrons")) // # of electrons / orbital
        {
            tokenize(vs, buffer);
            if (vs.size() == 6) {
                // # alpha electrons # beta electrons
                aHOMO = atoi(vs[0].c_str());
                bHOMO = atoi(vs[3].c_str());
            }
        }
        else if(strstr(buffer, "rbital symmetries")) // orbital symmetries
        {
            symmetries.clear();
            std::string label; // used as a temporary to remove "(" and ")" from labels
            int iii,offset = 0;
            bool bDoneSymm;

            // Extract both Alpha and Beta symmetries
            ifs.getline(buffer, BUFF_SIZE); // skip the current line
            for(iii=0; (iii<2); iii++) {
                if (strstr(buffer, "electronic state"))
                    break; // We've gone too far!
                while (!ifs.eof() &&
                        ((NULL != strstr(buffer,"Alpha")) ||
                         (NULL != strstr(buffer,"Beta")))) {
                    // skip the Alpha: and Beta: title lines
                    ifs.getline(buffer, BUFF_SIZE);
                }
                do {
                    bDoneSymm = (NULL == strstr(buffer, "("));
                    if (!bDoneSymm) {
                        tokenize(vs, buffer);

                        if ((NULL != strstr(buffer, "Occupied")) || (NULL != strstr(buffer, "Virtual"))) {
                            offset = 1; // skip first token
                        } else {
                            offset = 0;
                        }
                        for (unsigned int i = offset; i < vs.size(); ++i) {
                            label = vs[i].substr(1, vs[i].length() - 2);
                            symmetries.push_back(label);
                        }
                        ifs.getline(buffer, BUFF_SIZE); // get a new line if we've been reading symmetries
                    }
                    // don't read a new line if we're done with symmetries
                } while (!ifs.eof() && !bDoneSymm);
            } // end alpha/beta section
        }
        else if (strstr(buffer, "Alpha") && strstr(buffer, ". eigenvalues --")) {
            orbitals.clear();
            betaStart = 0;
            while (strstr(buffer, ". eigenvalues --")) {
                tokenize(vs, buffer);
                if (vs.size() < 4)
                    break;
                if (vs[0].find("Beta") !=string::npos && betaStart == 0) // mark where we switch from alpha to beta
                    betaStart = orbitals.size();
                for (unsigned int i = 4; i < vs.size(); ++i) {
                    orbitals.push_back(atof(vs[i].c_str()));
                }
                ifs.getline(buffer, BUFF_SIZE);
            }
        }
        else if(strstr(buffer, " Excited State")) // Force and wavelength data
        {
            // The above line appears for each state, so just append the info to the vectors
            tokenize(vs, buffer);
            if (vs.size() >= 9) {
                double wavelength = atof(vs[6].c_str());
                double force = atof(vs[8].substr(2).c_str()); // remove the "f=" part
                Forces.push_back(force);
                Wavelengths.push_back(wavelength);
            }
        }
        else if(strstr(buffer, " Ground to excited state Transition electric dipole moments (Au):"))
            // Electronic dipole moments
        {
            ifs.getline(buffer, BUFF_SIZE); // Headings
            ifs.getline(buffer, BUFF_SIZE); // First entry
            tokenize(vs, buffer);
            while (vs.size() == 5) {
                double s = atof(vs[4].c_str());
                EDipole.push_back(s);
                ifs.getline(buffer, BUFF_SIZE);
                tokenize(vs, buffer);
            }
        }
        else if(strstr(buffer, "       state          X           Y           Z     R(velocity)")) {
            // Rotatory Strengths
            ifs.getline(buffer, BUFF_SIZE); // First entry
            tokenize(vs, buffer);
            while (vs.size() == 5) {
                double s = atof(vs[4].c_str());
                RotatoryStrengthsVelocity.push_back(s);
                ifs.getline(buffer, BUFF_SIZE);
                tokenize(vs, buffer);
            }
        }
        else if(strstr(buffer, "       state          X           Y           Z     R(length)")) {
            // Rotatory Strengths
            ifs.getline(buffer, BUFF_SIZE); // First entry
            tokenize(vs, buffer);
            while (vs.size() == 5) {
                double s = atof(vs[4].c_str());
                RotatoryStrengthsLength.push_back(s);
                ifs.getline(buffer, BUFF_SIZE);
                tokenize(vs, buffer);
            }
        }

        else if (strstr(buffer, "Forces (Hartrees/Bohr)"))
        {
            ifs.getline(buffer, BUFF_SIZE); // column headers
            ifs.getline(buffer, BUFF_SIZE); // ------
            ifs.getline(buffer, BUFF_SIZE); // real data
        }

        else if (strstr(buffer, "Isotropic = ")) // NMR shifts
        {
            tokenize(vs, buffer);
            if (vs.size() >= 4)
            {
                atom = mol.GetAtom(atoi(vs[0].c_str()));
                OBPairData *nmrShift = new OBPairData();
                nmrShift->SetAttribute("NMR Isotropic Shift");

                string shift = vs[4].c_str();
                nmrShift->SetValue(shift);

                atom->SetData(nmrShift);
            }
        }
        else if(strstr(buffer,"SCF Done:") != NULL)
        {
            tokenize(vs,buffer);
            mol.SetEnergy(atof(vs[4].c_str()) * HARTEE_TO_KCALPERMOL);
            confEnergies.push_back(mol.GetEnergy());
        }
        /* Temporarily commented out until the handling of energy in OBMol is sorted out
                // MP2 energies also use a different syntax

                // PM3 energies use a different syntax
                else if(strstr(buffer,"E (Thermal)") != NULL)
                  {
                    ifs.getline(buffer,BUFF_SIZE); //Headers
                    ifs.getline(buffer,BUFF_SIZE); //Total energy; what we want
                    tokenize(vs,buffer);
                    mol.SetEnergy(atof(vs[1].c_str()));
                    confEnergies.push_back(mol.GetEnergy());
                    }
        */
        else if(strstr(buffer,"Standard basis:") != NULL)
        {
            add_unique_pairdata_to_mol(&mol,"basis",buffer,2);
        }
        else if(strstr(buffer,"Zero-point correction=") != NULL)
        {
            tokenize(vs,buffer);
            ezpe = atof(vs[2].c_str());
            ezpe_set = true;
        }
        else if(strstr(buffer,"Thermal correction to Enthalpy=") != NULL)
        {
            tokenize(vs,buffer);
            Hcorr = atof(vs[4].c_str());
            Hcorr_set = true;
        }
        else if(strstr(buffer,"Thermal correction to Gibbs Free Energy=") != NULL)
        {
            tokenize(vs,buffer);
            Gcorr = atof(vs[6].c_str());
            Gcorr_set = true;
        }
        else if (strstr(buffer,"CV") != NULL)
        {
            ifs.getline(buffer,BUFF_SIZE); //Headers
            ifs.getline(buffer,BUFF_SIZE); //Total heat capacity
            tokenize(vs,buffer);
            if (vs.size() == 4)
            {
                if (vs[0].compare("Total") == 0)
                {
                    CV = atof(vs[2].c_str());
                    CV_set = true;
                }
            }
            ifs.getline(buffer,BUFF_SIZE); //Electronic
            ifs.getline(buffer,BUFF_SIZE); //Translational
            tokenize(vs,buffer);
            if ((vs.size() == 4) && (vs[0].compare("Translational") == 0) )
            {
                Scomponents.push_back(atof(vs[3].c_str()));
            }
            ifs.getline(buffer,BUFF_SIZE); //Rotational
            tokenize(vs,buffer);
            if ((vs.size() == 4) && (vs[0].compare("Rotational") == 0))
            {
                Scomponents.push_back(atof(vs[3].c_str()));
            }
            ifs.getline(buffer,BUFF_SIZE); //Vibrational
            tokenize(vs,buffer);
            if ((vs.size() == 4) && (vs[0].compare("Vibrational") == 0))
            {
                Scomponents.push_back(atof(vs[3].c_str()));
            }
        }
        else if ((strstr(buffer,"Temperature=") != NULL) &&
                 (strstr(buffer,"Pressure=") != NULL))
        {
            tokenize(vs,buffer);
            temperature = atof(vs[1].c_str());
        }
        else if (strstr(buffer, "(0 K)") != NULL)
        {
            /* This must be the last else */
            int i,nsearch;
            const char *search[] = { "CBS-QB3 (0 K)", "G2(0 K)", "G3(0 K)", "G4(0 K)", "W1BD (0 K)", "W1U  (0 K)" };
            const char *mymeth[] = { "CBS-QB3", "G2", "G3", "G4", "W1BD", "W1U" };
            const int myindex[] = { 3, 2, 2, 2, 3, 3 };

            nsearch = sizeof(search)/sizeof(search[0]);
            for(i=0; (i<nsearch); i++)
            {
                if(strstr(buffer,search[i]) != NULL)
                {
                    tokenize(vs,buffer);
                    E0 = atof(vs[myindex[i]].c_str());
                    E0_set = 1;
                    thermo_method = mymeth[i];
                    break;
                }
            }
        }
    } // end while

    if (mol.NumAtoms() == 0) { // e.g., if we're at the end of a file PR#1737209
        mol.EndModify();
        return false;
    }

    mol.EndModify();

    // Set conformers to all coordinates we adopted
    // but remove last geometry -- it's a duplicate
    if (vconf.size() > 1)
        vconf.pop_back();
    mol.SetConformers(vconf);
    mol.SetConformer(mol.NumConformers() - 1);
    // Copy the conformer data too
    confData->SetDimension(confDimensions);
    confData->SetEnergies(confEnergies);
    confData->SetForces(confForces);
    mol.SetData(confData);

    // Check whether we have data to extract heat of formation.
    if (ezpe_set && Hcorr_set && Gcorr_set && E0_set &&
            CV_set && (thermo_method.size() > 0))
    {
        extract_thermo(&mol,thermo_method,temperature,ezpe,
                       Hcorr,Gcorr,E0,CV,RotSymNum,Scomponents);
    }

    // Attach orbital data, if there is any
    if (orbitals.size() > 0)
    {
        OBOrbitalData *od = new OBOrbitalData;
        if (aHOMO == bHOMO) {
            od->LoadClosedShellOrbitals(orbitals, symmetries, aHOMO);
        } else {
            // we have to separate the alpha and beta vectors
            std::vector<double>      betaOrbitals;
            std::vector<std::string> betaSymmetries;
            unsigned int initialSize = orbitals.size();
            unsigned int symmSize = symmetries.size();
            if (initialSize != symmSize || betaStart == -1)
            {
                cerr << "Inconsistency: orbitals have " << initialSize << " elements while symmetries have " << symmSize << endl;
            }
            else
            {
                for (unsigned int i = betaStart; i < initialSize; ++i) {
                    betaOrbitals.push_back(orbitals[i]);
                    if (symmetries.size() > 0)
                        betaSymmetries.push_back(symmetries[i]);
                }
                // ok, now erase the end elements of orbitals and symmetries
                for (unsigned int i = betaStart; i < initialSize; ++i) {
                    orbitals.pop_back();
                    if (symmetries.size() > 0)
                        symmetries.pop_back();
                }
                // and load the alphas and betas
                od->LoadAlphaOrbitals(orbitals, symmetries, aHOMO);
                od->LoadBetaOrbitals(betaOrbitals, betaSymmetries, bHOMO);
            }
        }
        od->SetOrigin(fileformatInput);
        mol.SetData(od);
    }

    //Attach vibrational data, if there is any, to molecule
    if(Frequencies.size()>0)
    {
        OBVibrationData* vd = new OBVibrationData;
        vd->SetData(Lx, Frequencies, Intensities);
        vd->SetOrigin(fileformatInput);
        mol.SetData(vd);
    }
    //Attach rotational data, if there is any, to molecule
    if(RotConsts[0]!=0.0)
    {
        OBRotationData* rd = new OBRotationData;
        rd->SetData(RotorType, RotConsts, RotSymNum);
        rd->SetOrigin(fileformatInput);
        mol.SetData(rd);
    }
    // Attach unit cell translation vectors if found
    if (numTranslationVectors > 0) {
        OBUnitCell* uc = new OBUnitCell;
        uc->SetData(translationVectors[0], translationVectors[1], translationVectors[2]);
        uc->SetOrigin(fileformatInput);
        mol.SetData(uc);
    }
    //Attach electronic transition data, if there is any, to molecule
    if(Forces.size() > 0 && Forces.size() == Wavelengths.size())
    {
        OBElectronicTransitionData* etd = new OBElectronicTransitionData;
        etd->SetData(Wavelengths, Forces);
        if (EDipole.size() == Forces.size())
            etd->SetEDipole(EDipole);
        if (RotatoryStrengthsLength.size() == Forces.size())
            etd->SetRotatoryStrengthsLength(RotatoryStrengthsLength);
        if (RotatoryStrengthsVelocity.size() == Forces.size())
            etd->SetRotatoryStrengthsVelocity(RotatoryStrengthsVelocity);
        etd->SetOrigin(fileformatInput);
        mol.SetData(etd);
    }

    if (!pConv->IsOption("b",OBConversion::INOPTIONS))
        mol.ConnectTheDots();
    if (!pConv->IsOption("s",OBConversion::INOPTIONS) && !pConv->IsOption("b",OBConversion::INOPTIONS))
        mol.PerceiveBondOrders();

    if (hasPartialCharges) {
        mol.SetPartialChargesPerceived();

        // Annotate that partial charges come from Mulliken
        OBPairData *dp = new OBPairData;
        dp->SetAttribute("PartialCharges");
        dp->SetValue(chargeModel); // Mulliken, ESP, etc.
        dp->SetOrigin(fileformatInput);
        mol.SetData(dp);
    }
    mol.SetTotalCharge(total_charge);
    mol.SetTotalSpinMultiplicity(spin_multiplicity);

    mol.SetTitle(title);
    return(true);
}
コード例 #2
0
  // Reading Gaussian output has been tested for G98 and G03 to some degree
  // If you have problems (or examples of older output), please contact
  // the [email protected] mailing list and/or post a bug
  bool GaussianOutputFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv)
  {
    OBMol* pmol = pOb->CastAndClear<OBMol>();
    if(pmol==NULL)
      return false;

    //Define some references so we can use the old parameter names
    istream &ifs = *pConv->GetInStream();
    OBMol &mol = *pmol;
    const char* title = pConv->GetTitle();

    char buffer[BUFF_SIZE];
    string str,str1;
    double x,y,z;
    OBAtom *atom;
    vector<string> vs;
    int charge = 0;
    unsigned int spin = 1;
    bool hasPartialCharges = false;
    string chargeModel; // descriptor for charges (e.g. "Mulliken")

    // coordinates of all steps
    // Set conformers to all coordinates we adopted
    std::vector<double*> vconf; // index of all frames/conformers
    std::vector<double> coordinates; // coordinates in each frame
    int natoms = 0; // number of atoms -- ensure we don't go to a new job with a different molecule

    // OBConformerData stores information about multiple steps
    // we can change attribute later if needed (e.g., IRC)
    OBConformerData *confData = new OBConformerData();
    confData->SetOrigin(fileformatInput);
    std::vector<unsigned short> confDimensions = confData->GetDimension(); // to be fair, set these all to 3D
    std::vector<double>         confEnergies   = confData->GetEnergies();
    std::vector< std::vector< vector3 > > confForces = confData->GetForces();

    //Vibrational data
    std::vector< std::vector< vector3 > > Lx;
    std::vector<double> Frequencies, Intensities;
    //Rotational data
    std::vector<double> RotConsts(3);
    int RotSymNum=1;
    OBRotationData::RType RotorType;

    // Translation vectors (if present)
    vector3 translationVectors[3];
    int numTranslationVectors = 0;

    //Electronic Excitation data
    std::vector<double> Forces, Wavelengths, EDipole,
      RotatoryStrengthsVelocity, RotatoryStrengthsLength;

    // Orbital data
    std::vector<double> orbitals;
    std::vector<std::string> symmetries;
    int aHOMO, bHOMO, betaStart;

    //Put some metadata into OBCommentData
    string comment("Gaussian ");
    ifs.getline(buffer,BUFF_SIZE);
    if(*buffer)
    {
      comment += strchr(buffer,'=')+2;
      comment += "";
      for(unsigned i=0; i<115, ifs; ++i)
      {
        ifs.getline(buffer,BUFF_SIZE);
        if(buffer[1]=='#')
        {
          //the line describing the method
          comment += buffer;
          OBCommentData *cd = new OBCommentData;
          cd->SetData(comment);
          cd->SetOrigin(fileformatInput);
          mol.SetData(cd);
          break;
        }
      }
    }

    int i=0;
    bool no_symmetry=false;
    char coords_type[25];

    //Prescan file to find second instance of "orientation:"
    //This will be the kind of coords used in the chk/fchk file
    //Unless the "nosym" keyword has been requested
    while (ifs.getline(buffer,BUFF_SIZE))
      {
        if (strstr(buffer,"Symmetry turned off by external request.") != NULL)
          {
            // The "nosym" keyword has been requested
            no_symmetry = true;
          }
        if (strstr(buffer,"orientation:") !=NULL)
          {
            i++;
            tokenize (vs, buffer);
            strcpy (coords_type, vs[0].c_str());
            strcat (coords_type, " orientation:");
          }
        if ((no_symmetry && i==1) || i==2)
           break;
	// Check for the last line of normal output and exit loop, otherwise,
	// the rewind below will no longer work.
        if (strstr(buffer,"Normal termination of Gaussian") != NULL)
           break;
      }
    ifs.seekg(0);  //rewind

    mol.BeginModify();
    while (ifs.getline(buffer,BUFF_SIZE))
      {
        if (strstr(buffer,"Multiplicity") != NULL)
          {
            tokenize(vs, buffer, " \t\n");
            if (vs.size() == 6)
              {
                charge = atoi(vs[2].c_str());
                spin = atoi(vs[5].c_str());
              }

            ifs.getline(buffer,BUFF_SIZE);
          }
        else if (strstr(buffer, coords_type) != NULL)
          {
            numTranslationVectors = 0; // ignore old translationVectors
            ifs.getline(buffer,BUFF_SIZE);      // ---------------
            ifs.getline(buffer,BUFF_SIZE);      // column headings
            ifs.getline(buffer,BUFF_SIZE);	// column headings
            ifs.getline(buffer,BUFF_SIZE);	// ---------------
            ifs.getline(buffer,BUFF_SIZE);
            tokenize(vs,buffer);
            while (vs.size() == 6)
              {
                x = atof((char*)vs[3].c_str());
                y = atof((char*)vs[4].c_str());
                z = atof((char*)vs[5].c_str());
                int atomicNum = atoi((char*)vs[1].c_str());

                if (atomicNum > 0) // translation vectors are "-2"
                  {
                    if (natoms == 0) { // first time reading the molecule, create each atom
                      atom = mol.NewAtom();
                      atom->SetAtomicNum(atoi((char*)vs[1].c_str()));
                    }
                    coordinates.push_back(x);
                    coordinates.push_back(y);
                    coordinates.push_back(z);
                  }
                else {
                  translationVectors[numTranslationVectors++].Set(x, y, z);
                }

                if (!ifs.getline(buffer,BUFF_SIZE)) {
                  break;
                }
                tokenize(vs,buffer);
              }
            // done with reading atoms
            natoms = mol.NumAtoms();
            // malloc / memcpy
            double *tmpCoords = new double [(natoms)*3];
            memcpy(tmpCoords, &coordinates[0], sizeof(double)*natoms*3);
            vconf.push_back(tmpCoords);
            coordinates.clear();
            confDimensions.push_back(3); // always 3D -- OBConformerData allows mixing 2D and 3D structures
          }
        else if(strstr(buffer,"Dipole moment") != NULL)
            {
              ifs.getline(buffer,BUFF_SIZE); // actual components   X ###  Y #### Z ###
              tokenize(vs,buffer);
              if (vs.size() >= 6)
                {
                  OBVectorData *dipoleMoment = new OBVectorData;
                  dipoleMoment->SetAttribute("Dipole Moment");
                  double x, y, z;
                  x = atof(vs[1].c_str());
                  y = atof(vs[3].c_str());
                  z = atof(vs[5].c_str());
                  dipoleMoment->SetData(x, y, z);
                  dipoleMoment->SetOrigin(fileformatInput);
                  mol.SetData(dipoleMoment);
                }
              if (!ifs.getline(buffer,BUFF_SIZE)) break;
            }
        else if(strstr(buffer,"Total atomic charges") != NULL ||
                strstr(buffer,"Mulliken atomic charges") != NULL)
          {
            hasPartialCharges = true;
            chargeModel = "Mulliken";
            ifs.getline(buffer,BUFF_SIZE);	// column headings
            ifs.getline(buffer,BUFF_SIZE);
            tokenize(vs,buffer);
            while (vs.size() >= 3 &&
                   strstr(buffer,"Sum of ") == NULL)
              {
                atom = mol.GetAtom(atoi(vs[0].c_str()));
                if (!atom)
                  break;
                atom->SetPartialCharge(atof(vs[2].c_str()));

                if (!ifs.getline(buffer,BUFF_SIZE)) break;
                tokenize(vs,buffer);
              }
          }
        else if (strstr(buffer, "Charges from ESP fit") != NULL)
          {
            hasPartialCharges = true;
            chargeModel = "ESP";
            ifs.getline(buffer,BUFF_SIZE);	// Charge / dipole line
            ifs.getline(buffer,BUFF_SIZE); // column header
            ifs.getline(buffer,BUFF_SIZE); // real charges
            tokenize(vs,buffer);
            while (vs.size() >= 3 &&
                   strstr(buffer,"-----") == NULL)
              {
                atom = mol.GetAtom(atoi(vs[0].c_str()));
                if (!atom)
                  break;
                atom->SetPartialCharge(atof(vs[2].c_str()));

                if (!ifs.getline(buffer,BUFF_SIZE)) break;
                tokenize(vs,buffer);
              }
          }
        else if(strstr(buffer,"Natural Population") != NULL)
          {
            hasPartialCharges = true;
            chargeModel = "NBO";
            ifs.getline(buffer,BUFF_SIZE);	// column headings
            ifs.getline(buffer,BUFF_SIZE);  // again
            ifs.getline(buffer,BUFF_SIZE);  // again (-----)
            ifs.getline(buffer,BUFF_SIZE); // real data
            tokenize(vs,buffer);
            while (vs.size() >= 3 &&
                   strstr(buffer,"=====") == NULL)
              {
                atom = mol.GetAtom(atoi(vs[1].c_str()));
                if (!atom)
                  break;
                atom->SetPartialCharge(atof(vs[2].c_str()));

                if (!ifs.getline(buffer,BUFF_SIZE)) break;
                tokenize(vs,buffer);
              }
          }
        else if(strstr(buffer, " Frequencies -- ")) //vibrational frequencies
        {
          //The info should appear only once as several blocks starting with this line
          tokenize(vs, buffer);
          for(unsigned int i=2; i<vs.size(); ++i)
            Frequencies.push_back(atof(vs[i].c_str()));
          ifs.getline(buffer,BUFF_SIZE); //Red. masses
          ifs.getline(buffer,BUFF_SIZE); //Frc consts
          ifs.getline(buffer,BUFF_SIZE); //IR Inten
          tokenize(vs, buffer);
          for(unsigned int i=3; i<vs.size(); ++i)
            Intensities.push_back(atof(vs[i].c_str()));

          ifs.getline(buffer, BUFF_SIZE); // column labels or Raman intensity
          if(strstr(buffer, "Raman Activ")) {
            ifs.getline(buffer, BUFF_SIZE); // Depolar (P)
            ifs.getline(buffer, BUFF_SIZE); // Depolar (U)
            ifs.getline(buffer, BUFF_SIZE); // column labels
          }
          ifs.getline(buffer, BUFF_SIZE); // actual displacement data
          tokenize(vs, buffer);
          vector<vector3> vib1, vib2, vib3;
          double x, y, z;
          while(vs.size() > 5) {
            for (unsigned int i = 2; i < vs.size()-2; i += 3) {
              x = atof(vs[i].c_str());
              y = atof(vs[i+1].c_str());
              z = atof(vs[i+2].c_str());

              if (i == 2)
                vib1.push_back(vector3(x, y, z));
              else if (i == 5)
                vib2.push_back(vector3(x, y, z));
              else if (i == 8)
                vib3.push_back(vector3(x, y, z));
            }

            if (!ifs.getline(buffer, BUFF_SIZE))
              break;
            tokenize(vs,buffer);
          }
          Lx.push_back(vib1);
          if (vib2.size())
            Lx.push_back(vib2);
          if (vib3.size())
            Lx.push_back(vib3);
        }

        else if(strstr(buffer, " This molecule is "))//rotational data
        {
          if(strstr(buffer, "asymmetric"))
            RotorType = OBRotationData::ASYMMETRIC;
          else if(strstr(buffer, "symmetric"))
            RotorType = OBRotationData::SYMMETRIC;
          else if(strstr(buffer, "linear"))
            RotorType = OBRotationData::LINEAR;
          else
             RotorType = OBRotationData::UNKNOWN;
          ifs.getline(buffer,BUFF_SIZE); //symmetry number
          tokenize(vs, buffer);
          RotSymNum = atoi(vs[3].c_str());
        }

        else if(strstr(buffer, "Rotational constant"))
        {
          tokenize(vs, buffer);
          RotConsts.clear();
          for (unsigned int i=3; i<vs.size(); ++i)
            RotConsts.push_back(atof(vs[i].c_str()));
        }

        else if(strstr(buffer, "alpha electrons")) // # of electrons / orbital
        {
          tokenize(vs, buffer);
          if (vs.size() == 6) {
            // # alpha electrons # beta electrons
            aHOMO = atoi(vs[0].c_str());
            bHOMO = atoi(vs[3].c_str());
          }
        }
        else if(strstr(buffer, "rbital symmetries")) // orbital symmetries
          {
            symmetries.clear();
            std::string label; // used as a temporary to remove "(" and ")" from labels
            int offset = 0;

            while(true) {
              ifs.getline(buffer, BUFF_SIZE);
              tokenize(vs, buffer); // parse first line "Occupied" ...
              for (unsigned int i = 1; i < vs.size(); ++i) {
                label = vs[i].substr(1, vs[i].length() - 2);
                symmetries.push_back(label);
              }
              ifs.getline(buffer, BUFF_SIZE);

              // Parse remaining lines
              while (strstr(buffer, "(")) {
                tokenize(vs, buffer);
                if (strstr(buffer, "Virtual")) {
                  offset = 1; // skip first token
                } else {
                  offset = 0;
                }
                for (unsigned int i = offset; i < vs.size(); ++i) {
                  label = vs[i].substr(1, vs[i].length() - 2);
                  symmetries.push_back(label);
                }
                ifs.getline(buffer, BUFF_SIZE); // get next line
              } // end parsing symmetry labels
              if (!strstr(buffer, "Beta")) // no beta orbitals
                break;
            } // end alpha/beta section
          }
        else if (strstr(buffer, "Alpha") && strstr(buffer, ". eigenvalues --")) {
          orbitals.clear();
          betaStart = 0;
          while (strstr(buffer, ". eigenvalues --")) {
            tokenize(vs, buffer);
            if (vs.size() < 4)
              break;
            if (vs[0].find("Beta") !=string::npos && betaStart == 0) // mark where we switch from alpha to beta
              betaStart = orbitals.size();
            for (unsigned int i = 4; i < vs.size(); ++i) {
              orbitals.push_back(atof(vs[i].c_str()));
            }
            ifs.getline(buffer, BUFF_SIZE);
          }
        }
        else if(strstr(buffer, " Excited State")) // Force and wavelength data
        {
          // The above line appears for each state, so just append the info to the vectors
          tokenize(vs, buffer);
          if (vs.size() == 9) {
            double wavelength = atof(vs[6].c_str());
            double force = atof(vs[8].substr(2).c_str());
            Forces.push_back(force);
            Wavelengths.push_back(wavelength);
          }
        }
        else if(strstr(buffer, " Ground to excited state Transition electric dipole moments (Au):"))
          // Electronic dipole moments
        {
          ifs.getline(buffer, BUFF_SIZE); // Headings
          ifs.getline(buffer, BUFF_SIZE); // First entry
          tokenize(vs, buffer);
          while (vs.size() == 5) {
            double s = atof(vs[4].c_str());
            EDipole.push_back(s);
            ifs.getline(buffer, BUFF_SIZE);
            tokenize(vs, buffer);
          }
        }
        else if(strstr(buffer, "       state          X           Y           Z     R(velocity)")) {
          // Rotatory Strengths
          ifs.getline(buffer, BUFF_SIZE); // First entry
          tokenize(vs, buffer);
          while (vs.size() == 5) {
            double s = atof(vs[4].c_str());
            RotatoryStrengthsVelocity.push_back(s);
            ifs.getline(buffer, BUFF_SIZE);
            tokenize(vs, buffer);
          }
        }
        else if(strstr(buffer, "       state          X           Y           Z     R(length)")) {
          // Rotatory Strengths
          ifs.getline(buffer, BUFF_SIZE); // First entry
          tokenize(vs, buffer);
          while (vs.size() == 5) {
            double s = atof(vs[4].c_str());
            RotatoryStrengthsLength.push_back(s);
            ifs.getline(buffer, BUFF_SIZE);
            tokenize(vs, buffer);
          }
        }

        else if (strstr(buffer, "Forces (Hartrees/Bohr)"))
          {
            ifs.getline(buffer, BUFF_SIZE); // column headers
            ifs.getline(buffer, BUFF_SIZE); // ------
            ifs.getline(buffer, BUFF_SIZE); // real data
          }

        else if (strstr(buffer, "Isotropic = ")) // NMR shifts
          {
            tokenize(vs, buffer);
            if (vs.size() >= 4)
              {
                atom = mol.GetAtom(atoi(vs[0].c_str()));
                OBPairData *nmrShift = new OBPairData();
                nmrShift->SetAttribute("NMR Isotropic Shift");

                string shift = vs[4].c_str();
                nmrShift->SetValue(shift);

                atom->SetData(nmrShift);
              }
          }

        else if(strstr(buffer,"SCF Done:") != NULL)
          {
#define HARTREE_TO_KCAL 627.509469
            tokenize(vs,buffer);
            mol.SetEnergy(atof(vs[4].c_str()) * HARTREE_TO_KCAL);
            confEnergies.push_back(mol.GetEnergy());
          }
/* Temporarily commented out until the handling of energy in OBMol is sorted out
        // MP2 energies also use a different syntax

        // PM3 energies use a different syntax
        else if(strstr(buffer,"E (Thermal)") != NULL)
          {
            ifs.getline(buffer,BUFF_SIZE); //Headers
            ifs.getline(buffer,BUFF_SIZE); //Total energy; what we want
            tokenize(vs,buffer);
            mol.SetEnergy(atof(vs[1].c_str()));
            confEnergies.push_back(mol.GetEnergy());
          }
*/
      } // end while

    if (mol.NumAtoms() == 0) { // e.g., if we're at the end of a file PR#1737209
      mol.EndModify();
      return false;
    }

    mol.EndModify();

    // Set conformers to all coordinates we adopted
    // but remove last geometry -- it's a duplicate
    if (vconf.size() > 1)
      vconf.pop_back();
    mol.SetConformers(vconf);
    mol.SetConformer(mol.NumConformers() - 1);
    // Copy the conformer data too
    confData->SetDimension(confDimensions);
    confData->SetEnergies(confEnergies);
    confData->SetForces(confForces);
    mol.SetData(confData);

    // Attach orbital data, if there is any
    if (orbitals.size() > 0)
      {
        OBOrbitalData *od = new OBOrbitalData;
        if (aHOMO == bHOMO) {
          od->LoadClosedShellOrbitals(orbitals, symmetries, aHOMO);
        } else {
          // we have to separate the alpha and beta vectors
          std::vector<double>      betaOrbitals;
          std::vector<std::string> betaSymmetries;
          unsigned int initialSize = orbitals.size();
          for (unsigned int i = betaStart; i < initialSize; ++i) {
            betaOrbitals.push_back(orbitals[i]);
            if (symmetries.size() > 0)
              betaSymmetries.push_back(symmetries[i]);
          }
          // ok, now erase the end elements of orbitals and symmetries
          for (unsigned int i = betaStart; i < initialSize; ++i) {
            orbitals.pop_back();
            if (symmetries.size() > 0)
              symmetries.pop_back();
          }
          // and load the alphas and betas
          od->LoadAlphaOrbitals(orbitals, symmetries, aHOMO);
          od->LoadBetaOrbitals(betaOrbitals, betaSymmetries, bHOMO);
        }
        od->SetOrigin(fileformatInput);
        mol.SetData(od);
      }

    //Attach vibrational data, if there is any, to molecule
    if(Frequencies.size()>0)
    {
      OBVibrationData* vd = new OBVibrationData;
      vd->SetData(Lx, Frequencies, Intensities);
      vd->SetOrigin(fileformatInput);
      mol.SetData(vd);
    }
    //Attach rotational data, if there is any, to molecule
    if(RotConsts[0]!=0.0)
    {
      OBRotationData* rd = new OBRotationData;
      rd->SetData(RotorType, RotConsts, RotSymNum);
      rd->SetOrigin(fileformatInput);
      mol.SetData(rd);
    }
    // Attach unit cell translation vectors if found
    if (numTranslationVectors > 0) {
      OBUnitCell* uc = new OBUnitCell;
      uc->SetData(translationVectors[0], translationVectors[1], translationVectors[2]);
      uc->SetOrigin(fileformatInput);
      mol.SetData(uc);
    }
    //Attach electronic transition data, if there is any, to molecule
    if(Forces.size() > 0 && Forces.size() == Wavelengths.size())
    {
      OBElectronicTransitionData* etd = new OBElectronicTransitionData;
      etd->SetData(Wavelengths, Forces);
      if (EDipole.size() == Forces.size())
        etd->SetEDipole(EDipole);
      if (RotatoryStrengthsLength.size() == Forces.size())
        etd->SetRotatoryStrengthsLength(RotatoryStrengthsLength);
      if (RotatoryStrengthsVelocity.size() == Forces.size())
        etd->SetRotatoryStrengthsVelocity(RotatoryStrengthsVelocity);
      etd->SetOrigin(fileformatInput);
      mol.SetData(etd);
    }

    if (!pConv->IsOption("b",OBConversion::INOPTIONS))
      mol.ConnectTheDots();
    if (!pConv->IsOption("s",OBConversion::INOPTIONS) && !pConv->IsOption("b",OBConversion::INOPTIONS))
      mol.PerceiveBondOrders();

    if (hasPartialCharges) {
      mol.SetPartialChargesPerceived();

      // Annotate that partial charges come from Mulliken
      OBPairData *dp = new OBPairData;
      dp->SetAttribute("PartialCharges");
      dp->SetValue(chargeModel); // Mulliken, ESP, etc.
      dp->SetOrigin(fileformatInput);
      mol.SetData(dp);
    }
    mol.SetTotalCharge(charge);
    mol.SetTotalSpinMultiplicity(spin);

    mol.SetTitle(title);
    return(true);
  }