src/openbabel/obutil.cpp

/**********************************************************************
obutil.cpp - Various utility methods.
 
Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison
 
This file is part of the Open Babel project.
For more information, see <http://openbabel.sourceforge.net/>
 
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
 
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.
***********************************************************************/

#include "config.h"
#include "matrix3x3.hpp"
#include "vector3.hpp"
#include "mol.hpp"
#include "obutil.hpp"

#if HAVE_CONIO_H
#include <conio.h>
#endif

using namespace std;
namespace OpenBabel
{

/*! \class OBStopwatch
   \brief Stopwatch class used for timing length of execution

   The OBStopwatch class makes timing the execution of blocks of
   code to microsecond accuracy very simple. The class effectively
   has two functions, Start() and Elapsed(). The usage of the
   OBStopwatch class is demonstrated by the following code:
\code
OBStopwatch sw;
sw.Start();
//insert code here
cout << "Elapsed time = " << sw.Elapsed() << endl;
\endcode
*/

//! Deprecated: use the OBMessageHandler class instead
//! \deprecated Throw an error through the OpenBabel::OBMessageHandler class
OBAPI void ThrowError(char *str)
{
  obErrorLog.ThrowError("", str, obInfo);
}

//! Deprecated: use the OBMessageHandler class instead
//! \deprecated Throw an error through the OpenBabel::OBMessageHandler class
OBAPI void ThrowError(std::string &str)
{
  obErrorLog.ThrowError("", str, obInfo);
}

// Comparison function (for sorting ints) returns a < b
OBAPI bool OBCompareInt(const int &a,const int &b)
{
    return(a<b);
}

// Comparison function (for sorting unsigned ints) returns a < b
OBAPI bool OBCompareUnsigned(const unsigned int &a,const unsigned int &b)
{
    return(a<b);
}

// Comparison for doubles: returns a < (b + epsilon)
OBAPI bool IsNear(const double &a, const double &b, const double epsilon)
{
    return (fabs(a - b) < epsilon);
}

// Comparison for doubles: returns a < (0.0 + epsilon)
OBAPI bool IsNearZero(const double &a, const double epsilon)
{
    return (fabs(a) < epsilon);
}

//! Utility function: replace the last extension in string &src with new extension char *ext.
OBAPI string NewExtension(string &src,char *ext)
{
    unsigned int pos = (unsigned int)src.find_last_of(".");
    string dst;

    if (pos != string::npos)
        dst = src.substr(0,pos+1);
    else
    {
        dst = src;
        dst += ".";
    }

    dst += ext;
    return(dst);
}

//! Return the geometric centroid to an array of coordinates in double* format
//!  and center the coordinates to the origin. Operates on the first "size" 
//!  coordinates in the array.
OBAPI vector3 center_coords(double *c, unsigned int size)
{
  if (size == 0)
    {
      vector3 v(0.0f, 0.0f, 0.0f);
      return(v);
    }
                unsigned int i; 
    double x=0,y=0,z=0;
    for (i = 0;i < size;i++)
    {
        x += c[i*3];
        y += c[i*3+1];
        z += c[i*3+2];
    }
    x /= (double) size;
    y /= (double) size;
    z /= (double) size;
    for (i = 0;i < size;i++)
    {
        c[i*3]   -= x;
        c[i*3+1] -= y;
        c[i*3+2] -= z;
    }
    vector3 v(x,y,z);
    return(v);
}

//! Rotates the coordinate set *c by the transformation matrix m[3][3]
//!  Operates on the first "size" coordinates in the array.
OBAPI void rotate_coords(double *c,double m[3][3],unsigned int size)
{
    double x,y,z;
    for (unsigned int i = 0;i < size;i++)
    {
        x = c[i*3]*m[0][0] + c[i*3+1]*m[0][1] + c[i*3+2]*m[0][2];
        y = c[i*3]*m[1][0] + c[i*3+1]*m[1][1] + c[i*3+2]*m[1][2];
        z = c[i*3]*m[2][0] + c[i*3+1]*m[2][1] + c[i*3+2]*m[2][2];
        c[i*3] = x;
        c[i*3+1] = y;
        c[i*3+2] = z;
    }
}

//! Calculate the RMS deviation between the first N coordinates of *r and *f
OBAPI double calc_rms(double *r,double *f, unsigned int N)
{
  if (N == 0)
    return 0.0f; // no RMS deviation between two empty sets

    double d2=0.0;
    for (unsigned int i = 0;i < N;i++)
    {
        d2 += SQUARE(r[i*3] - f[i*3]) +
              SQUARE(r[i*3+1] - f[i*3+1]) +
              SQUARE(r[i*3+2] - f[i*3+2]);
    }

    d2 /= (double) N;
    return(sqrt(d2));
}

//! Rotate the coordinates of 'atoms'
//! such that tor == ang - atoms in 'tor' should be ordered such
//! that the 3rd atom is the pivot around which atoms rotate
OBAPI void SetRotorToAngle(double *c,vector<int> &tor,double ang,vector<int> &atoms)
{
    double v1x,v1y,v1z,v2x,v2y,v2z,v3x,v3y,v3z;
    double c1x,c1y,c1z,c2x,c2y,c2z,c3x,c3y,c3z;
    double c1mag,c2mag,radang,costheta,m[9];
    double x,y,z,mag,rotang,sn,cs,t,tx,ty,tz;

    //
    //calculate the torsion angle
    //
    v1x = c[tor[0]]   - c[tor[1]];
    v2x = c[tor[1]]   - c[tor[2]];
    v1y = c[tor[0]+1] - c[tor[1]+1];
    v2y = c[tor[1]+1] - c[tor[2]+1];
    v1z = c[tor[0]+2] - c[tor[1]+2];
    v2z = c[tor[1]+2] - c[tor[2]+2];
    v3x = c[tor[2]]   - c[tor[3]];
    v3y = c[tor[2]+1] - c[tor[3]+1];
    v3z = c[tor[2]+2] - c[tor[3]+2];

    c1x = v1y*v2z - v1z*v2y;
    c2x = v2y*v3z - v2z*v3y;
    c1y = -v1x*v2z + v1z*v2x;
    c2y = -v2x*v3z + v2z*v3x;
    c1z = v1x*v2y - v1y*v2x;
    c2z = v2x*v3y - v2y*v3x;
    c3x = c1y*c2z - c1z*c2y;
    c3y = -c1x*c2z + c1z*c2x;
    c3z = c1x*c2y - c1y*c2x;

    c1mag = SQUARE(c1x)+SQUARE(c1y)+SQUARE(c1z);
    c2mag = SQUARE(c2x)+SQUARE(c2y)+SQUARE(c2z);
    if (c1mag*c2mag < 0.01)
        costheta = 1.0; //avoid div by zero error
    else
        costheta = (c1x*c2x + c1y*c2y + c1z*c2z)/(sqrt(c1mag*c2mag));

    if (costheta < -0.999999)
        costheta = -0.999999;
    if (costheta >  0.999999)
        costheta =  0.999999;

    if ((v2x*c3x + v2y*c3y + v2z*c3z) > 0.0)
        radang = -acos(costheta);
    else
        radang = acos(costheta);

    //
    // now we have the torsion angle (radang) - set up the rot matrix
    //

    //find the difference between current and requested
    rotang = ang - radang;

    sn = sin(rotang);
    cs = cos(rotang);
    t = 1 - cs;
    //normalize the rotation vector
    mag = sqrt(SQUARE(v2x)+SQUARE(v2y)+SQUARE(v2z));
    x = v2x/mag;
    y = v2y/mag;
    z = v2z/mag;

    //set up the rotation matrix
    m[0]= t*x*x + cs;
    m[1] = t*x*y + sn*z;
    m[2] = t*x*z - sn*y;
    m[3] = t*x*y - sn*z;
    m[4] = t*y*y + cs;
    m[5] = t*y*z + sn*x;
    m[6] = t*x*z + sn*y;
    m[7] = t*y*z - sn*x;
    m[8] = t*z*z + cs;

    //
    //now the matrix is set - time to rotate the atoms
    //
    tx = c[tor[1]];
    ty = c[tor[1]+1];
    tz = c[tor[1]+2];
    vector<int>::iterator i;
    int j;
    for (i = atoms.begin();i != atoms.end();i++)
    {
        j = *i;
        c[j] -= tx;
        c[j+1] -= ty;
        c[j+2]-= tz;
        x = c[j]*m[0] + c[j+1]*m[1] + c[j+2]*m[2];
        y = c[j]*m[3] + c[j+1]*m[4] + c[j+2]*m[5];
        z = c[j]*m[6] + c[j+1]*m[7] + c[j+2]*m[8];
        c[j] = x;
        c[j+1] = y;
        c[j+2] = z;
        c[j] += tx;
        c[j+1] += ty;
        c[j+2] += tz;
    }
}

//! Safely open the supplied filename and return an ifstream, throwing an error
//! to the default OBMessageHandler error log if it fails.
OBAPI bool SafeOpen(ifstream &fs,char *filename)
{
#ifdef WIN32
    string s = filename;
    if (s.find(".bin") != string::npos)
        fs.open(filename,ios::binary);
    else
#endif

        fs.open(filename);

    if (!fs)
    {
        string error = "Unable to open file \'";
        error += filename;
        error += "\' in read mode";
        obErrorLog.ThrowError(__FUNCTION__, error, obError);
        return(false);
    }

    return(true);
}


//! Safely open the supplied filename and return an ofstream, throwing an error
//! to the default OBMessageHandler error log if it fails.
OBAPI bool SafeOpen(ofstream &fs,char *filename)
{
#ifdef WIN32
    string s = filename;
    if (s.find(".bin") != string::npos)
        fs.open(filename,ios::binary);
    else
#endif

        fs.open(filename);

    if (!fs)
    {
        string error = "Unable to open file \'";
        error += filename;
        error += "\' in write mode";
        obErrorLog.ThrowError(__FUNCTION__, error, obError);
        return(false);
    }

    return(true);
}

//! Safely open the supplied filename and return an ifstream, throwing an error
//! to the default OBMessageHandler error log if it fails.
OBAPI bool SafeOpen(ifstream &fs,string &filename)
{
    return(SafeOpen(fs,(char*)filename.c_str()));
}

//! Safely open the supplied filename and return an ofstream, throwing an error
//! to the default OBMessageHandler error log if it fails.
OBAPI bool SafeOpen(ofstream &fs,string &filename)
{
    return(SafeOpen(fs,(char*)filename.c_str()));
}

//! Shift the supplied string to uppercase
OBAPI void ToUpper(std::string &s)
{
    if (s.empty())
        return;
    unsigned int i;
    for (i = 0;i < s.size();i++)
        if (isalpha(s[i]) && !isdigit(s[i]))
            s[i] = toupper(s[i]);
}

//! Shift the supplied char* to uppercase
OBAPI void ToUpper(char *cptr)
{
    char *c;
    for (c = cptr;*c != '\0';c++)
        if (isalpha(*c) && !isdigit(*c))
            *c = toupper(*c);
}

//! Shift the supplied string to lowercase
OBAPI void ToLower(std::string &s)
{
    if (s.empty())
        return;
    unsigned int i;
    for (i = 0;i < s.size();i++)
        if (isalpha(s[i]) && !isdigit(s[i]))
            s[i] = tolower(s[i]);
}

//! Shift the supplied char* to lowercase
OBAPI void ToLower(char *cptr)
{
    char *c;
    for (c = cptr;*c != '\0';c++)
        if (isalpha(*c) && !isdigit(*c))
            *c = tolower(*c);
}

//! "Clean" the supplied atom type, shifting the first character to uppercase,
//! the second character (if it's a letter) to lowercase, and terminating with a NULL
//! to strip off any trailing characters
OBAPI void CleanAtomType(char *id)
{
    id[0] = toupper(id[0]);
    if (isalpha(id[1]) == 0)
        id[1] = '\0';
    else
      {
        id[1] = tolower(id[1]);
        id[2] = '\0';
      }
}

//! Transform the supplied vector<OBInternalCoord*> into cartesian and update
//! the OBMol accordingly.
//! Implements <a href="http://qsar.sourceforge.net/dicts/blue-obelisk/index.xhtml#zmatrixCoordinatesIntoCartesianCoordinates">blue-obelisk:zmatrixCoordinatesIntoCartesianCoordinates</a>
OBAPI void InternalToCartesian(std::vector<OBInternalCoord*> &vic,OBMol &mol)
{
    vector3 n,nn,v1,v2,v3,avec,bvec,cvec;
    double dst = 0.0, ang = 0.0, tor = 0.0;
    OBAtom *atom;
    vector<OBNodeBase*>::iterator i;
    int index;

    if (vic.empty())
        return;

    obErrorLog.ThrowError(__FUNCTION__,
                          "Ran OpenBabel::InternalToCartesian", obAuditMsg);

    for (atom = mol.BeginAtom(i);atom;atom = mol.NextAtom(i))
    {
        index = atom->GetIdx();

        if (!vic[index]) // make sure we always have valid pointers
          return;

        if (vic[index]->_a) // make sure we have a valid ptr
        {
            avec = vic[index]->_a->GetVector();
            dst = vic[index]->_dst;
        }
        else
        {
            // atom 1
            atom->SetVector(0.0, 0.0, 0.0);
            continue;
        }

        if (vic[index]->_b)
        {
            bvec = vic[index]->_b->GetVector();
            ang = vic[index]->_ang * DEG_TO_RAD;
        }
        else
        {
            // atom 2
            atom->SetVector(dst, 0.0, 0.0);
            continue;
        }

        if (vic[index]->_c)
        {
            cvec = vic[index]->_c->GetVector();
            tor = vic[index]->_tor * DEG_TO_RAD;
        }
        else
        {
            // atom 3
            cvec = VY;
            tor = 90. * DEG_TO_RAD;
        }

        v1 = avec - bvec;
        v2 = avec - cvec;
        n = cross(v1,v2);
        nn = cross(v1,n);
        n.normalize();
        nn.normalize();

        n  *= -sin(tor);
        nn *= cos(tor);
        v3 = n + nn;
        v3.normalize();
        v3 *= dst * sin(ang);
        v1.normalize();
        v1 *= dst * cos(ang);
        v2 = avec + v3 - v1;

        atom->SetVector(v2);
    }

    // Delete dummy atoms
    for (atom = mol.BeginAtom(i);atom;atom = mol.NextAtom(i))
        if (atom->GetAtomicNum() == 0)
            mol.DeleteAtom(atom);
}

//! Use the supplied OBMol and its Cartesian coordinates to generate
//! a set of internal (z-matrix) coordinates as supplied in the
//! vector<OBInternalCoord*> argument.
//! Implements <a href="http://qsar.sourceforge.net/dicts/blue-obelisk/index.xhtml#cartesianCoordinatesIntoZmatrixCoordinates">blue-obelisk:cartesianCoordinatesIntoZmatrixCoordinates</a>.
OBAPI void CartesianToInternal(std::vector<OBInternalCoord*> &vic,OBMol &mol)
{
    double r,sum;
    OBAtom *atom,*nbr,*ref;
    vector<OBNodeBase*>::iterator i,j,m;

    obErrorLog.ThrowError(__FUNCTION__,
                          "Ran OpenBabel::CartesianToInternal", obAuditMsg);

    //set reference atoms
    for (atom = mol.BeginAtom(i);atom;atom = mol.NextAtom(i))
    {
        if      (atom->GetIdx() == 1)
            continue;
        else if (atom->GetIdx() == 2)
        {
            vic[atom->GetIdx()]->_a = mol.GetAtom(1);
            continue;
        }
        else if (atom->GetIdx() == 3)
        {
            if( (atom->GetVector()-mol.GetAtom(2)->GetVector()).length_2()
                    <(atom->GetVector()-mol.GetAtom(1)->GetVector()).length_2())
            {
                vic[atom->GetIdx()]->_a = mol.GetAtom(2);
                vic[atom->GetIdx()]->_b = mol.GetAtom(1);
            }
            else
            {
                vic[atom->GetIdx()]->_a = mol.GetAtom(1);
                vic[atom->GetIdx()]->_b = mol.GetAtom(2);
            }
            continue;
        }
        sum=1.0E10;
        ref = mol.GetAtom(1);
        for(nbr = mol.BeginAtom(j);nbr && (i != j);nbr = mol.NextAtom(j))
        {
            r = (atom->GetVector()-nbr->GetVector()).length_2();
            if((r < sum) && (vic[nbr->GetIdx()]->_a != nbr) &&
                    (vic[nbr->GetIdx()]->_b != nbr))
            {
                sum = r;
                ref = nbr;
            }
        }

        vic[atom->GetIdx()]->_a = ref;
        if (ref->GetIdx() >= 3)
        {
            vic[atom->GetIdx()]->_b = vic[ref->GetIdx()]->_a;
            vic[atom->GetIdx()]->_c = vic[ref->GetIdx()]->_b;
        }
        else
        {
            if(ref->GetIdx()== 1)
            {
                vic[atom->GetIdx()]->_b = mol.GetAtom(2);
                vic[atom->GetIdx()]->_c = mol.GetAtom(3);
            }
            else
            {//ref->GetIdx()== 2
                vic[atom->GetIdx()]->_b = mol.GetAtom(1);
                vic[atom->GetIdx()]->_c = mol.GetAtom(3);
            }
        }
    }

    //fill in geometries
    unsigned int k;
    vector3 v1,v2;
    OBAtom *a,*b,*c;
    for (k = 2;k <= mol.NumAtoms();k++)
    {
        atom = mol.GetAtom(k);
        a = vic[k]->_a;
        b = vic[k]->_b;
        c = vic[k]->_c;
        if (k == 2)
        {
            vic[k]->_dst = (atom->GetVector() - a->GetVector()).length();
            continue;
        }

        v1 = atom->GetVector() - a->GetVector();
        v2 = b->GetVector()    - a->GetVector();
        vic[k]->_dst = v1.length();
        vic[k]->_ang = vectorAngle(v1,v2);

        if (k == 3)
            continue;
        vic[k]->_tor = CalcTorsionAngle(atom->GetVector(),
                                        a->GetVector(),
                                        b->GetVector(),
                                        c->GetVector());
    }

    //check for linear geometries and try to correct if possible
    bool done;
    double ang;
    for (k = 2;k <= mol.NumAtoms();k++)
    {
        ang = fabs(vic[k]->_ang);
        if (ang > 5.0 && ang < 175.0)
            continue;
        atom = mol.GetAtom(k);
        done = false;
        for (a = mol.BeginAtom(i);a && a->GetIdx() < k && !done;a = mol.NextAtom(i))
            for (b=mol.BeginAtom(j);b && b->GetIdx()<a->GetIdx() && !done;b = mol.NextAtom(j))
            {
                v1 = atom->GetVector() - a->GetVector();
                v2 = b->GetVector() - a->GetVector();
                ang = fabs(vectorAngle(v1,v2));
                if (ang < 5.0 || ang > 175.0)
                    continue;

                for (c = mol.BeginAtom(m);c && c->GetIdx() < atom->GetIdx();c = mol.NextAtom(m))
                    if (c != atom && c != a && c != b)
                        break;
                if (!c)
                    continue;

                vic[k]->_a = a;
                vic[k]->_b = b;
                vic[k]->_c = c;
                vic[k]->_dst = v1.length();
                vic[k]->_ang = vectorAngle(v1,v2);
                vic[k]->_tor = CalcTorsionAngle(atom->GetVector(),
                                                a->GetVector(),
                                                b->GetVector(),
                                                c->GetVector());
                done = true;
            }
    }
}

OBAPI void qtrfit (double *r,double *f,int size, double u[3][3])
{
    register int i;
    double xxyx, xxyy, xxyz;
    double xyyx, xyyy, xyyz;
    double xzyx, xzyy, xzyz;
    double d[4],q[4];
    double c[16],v[16];
    double rx,ry,rz,fx,fy,fz;

    /* generate the upper triangle of the quadratic form matrix */

    xxyx = 0.0;
    xxyy = 0.0;
    xxyz = 0.0;
    xyyx = 0.0;
    xyyy = 0.0;
    xyyz = 0.0;
    xzyx = 0.0;
    xzyy = 0.0;
    xzyz = 0.0;

    for (i = 0; i < size; i++)
    {
        rx = r[i*3];
        ry = r[i*3+1];
        rz = r[i*3+2];
        fx = f[i*3];
        fy = f[i*3+1];
        fz = f[i*3+2];

        xxyx += fx * rx;
        xxyy += fx * ry;
        xxyz += fx * rz;
        xyyx += fy * rx;
        xyyy += fy * ry;
        xyyz += fy * rz;
        xzyx += fz * rx;
        xzyy += fz * ry;
        xzyz += fz * rz;
    }

    c[4*0+0] = xxyx + xyyy + xzyz;

    c[4*0+1] = xzyy - xyyz;
    c[4*1+1] = xxyx - xyyy - xzyz;

    c[4*0+2] = xxyz - xzyx;
    c[4*1+2] = xxyy + xyyx;
    c[4*2+2] = xyyy - xzyz - xxyx;

    c[4*0+3] = xyyx - xxyy;
    c[4*1+3] = xzyx + xxyz;
    c[4*2+3] = xyyz + xzyy;
    c[4*3+3] = xzyz - xxyx - xyyy;

    /* diagonalize c */

    matrix3x3::jacobi(4, c, d, v);

    /* extract the desired quaternion */

    q[0] = v[4*0+3];
    q[1] = v[4*1+3];
    q[2] = v[4*2+3];
    q[3] = v[4*3+3];

    /* generate the rotation matrix */

    u[0][0] = q[0]*q[0] + q[1]*q[1] - q[2]*q[2] - q[3]*q[3];
    u[1][0] = 2.0 * (q[1] * q[2] - q[0] * q[3]);
    u[2][0] = 2.0 * (q[1] * q[3] + q[0] * q[2]);

    u[0][1] = 2.0 * (q[2] * q[1] + q[0] * q[3]);
    u[1][1] = q[0]*q[0] - q[1]*q[1] + q[2]*q[2] - q[3]*q[3];
    u[2][1] = 2.0 * (q[2] * q[3] - q[0] * q[1]);

    u[0][2] = 2.0 * (q[3] * q[1] - q[0] * q[2]);
    u[1][2] = 2.0 * (q[3] * q[2] + q[0] * q[1]);
    u[2][2] = q[0]*q[0] - q[1]*q[1] - q[2]*q[2] + q[3]*q[3];
}


static double Roots[4];

#define ApproxZero 1E-7
#define IsZero(x)  ((double)fabs(x)<ApproxZero)
#ifndef PI
#define PI         3.14159265358979323846226433
#endif
#define OneThird      (1.0/3.0)
#define FourThirdsPI  (4.0*PI/3.0)
#define TwoThirdsPI   (2.0*PI/3.0)

#ifdef OLD_RMAT

/*FUNCTION */
/* recieves: the co-efficients for a general
 *           equation of degree one.
 *           Ax + B = 0 !!
 */
OBAPI static int SolveLinear(double A,double B)
{
    if( IsZero(A) )
        return( 0 );
    Roots[0] = -B/A;
    return( 1 );
}

/*FUNCTION */
/* recieves: the co-efficients for a general
 *           linear equation of degree two.
 *           Ax^2 + Bx + C = 0 !!
 */
OBAPI static int SolveQuadratic(double A,double B,double C)
{
    register double Descr, Temp, TwoA;

    if( IsZero(A) )
        return( SolveLinear(B,C) );

    TwoA = A+A;
    Temp = TwoA*C;
    Descr = B*B - (Temp+Temp);
    if( Descr<0.0 )
        return( 0 );

    if( Descr>0.0 )
    {
        Descr = sqrt(Descr);
#ifdef ORIG

        Roots[0] = (-B-Descr)/TwoA;
        Roots[1] = (-B+Descr)/TwoA;
#else
        /* W. Press, B. Flannery, S. Teukolsky and W. Vetterling,
        * "Quadratic and Cubic Equations", Numerical Recipes in C,
        * Chapter 5, pp. 156-157, 1989.
        */
        Temp = (B<0.0)? -0.5*(B-Descr) : -0.5*(B+Descr);
        Roots[0] = Temp/A;
        Roots[1] = C/Temp;
#endif

        return( 2 );
    }
    Roots[0] = -B/TwoA;
    return( 1 );
}

/*FUNCTION */
/* task: to return the cube root of the
 *       given value taking into account
 *       that it may be negative.
 */
OBAPI static double CubeRoot(double X)
{
    if( X>=0.0 )
    {
        return pow( X, OneThird );
    }
    else
        return -pow( -X, OneThird );
}

OBAPI static int SolveCubic(double A,double B,double C,double D)
{
    register double TwoA, ThreeA, BOver3A;
    register double Temp, POver3, QOver2;
    register double Desc, Rho, Psi;


    if( IsZero(A) )
    {
        return( SolveQuadratic(B,C,D) );
    }

    TwoA = A+A;
    ThreeA = TwoA+A;
    BOver3A = B/ThreeA;
    QOver2 = ((TwoA*BOver3A*BOver3A-C)*BOver3A+D)/TwoA;
    POver3 = (C-B*BOver3A)/ThreeA;


    Rho = POver3*POver3*POver3;
    Desc = QOver2*QOver2 + Rho;

    if( Desc<=0.0 )
    {
        Rho = sqrt( -Rho );
        Psi = OneThird*acos(-QOver2/Rho);
        Temp = CubeRoot( Rho );
        Temp = Temp+Temp;

        Roots[0] = Temp*cos( Psi )-BOver3A;
        Roots[1] = Temp*cos( Psi+TwoThirdsPI )-BOver3A;
        Roots[2] = Temp*cos( Psi+FourThirdsPI )-BOver3A;
        return( 3 );
    }

    if( Desc> 0.0 )
    {
        Temp = CubeRoot( -QOver2 );
        Roots[0] = Temp+Temp-BOver3A;
        Roots[1] = -Temp-BOver3A;
        return( 2 );
    }

    Desc = sqrt( Desc );
    Roots[0] = CubeRoot(Desc-QOver2)-CubeRoot(Desc+QOver2) - BOver3A;

    return( 1 );
}
#endif


#define MAX_SWEEPS 50

OBAPI void ob_make_rmat(double a[3][3],double rmat[9])
{
    double onorm, dnorm;
    double b, dma, q, t, c, s,d[3];
    double atemp, vtemp, dtemp,v[3][3];
    double r1[3],r2[3],v1[3],v2[3],v3[3];
    int i, j, k, l;

    memset((char*)d,'\0',sizeof(double)*3);

    for (j = 0; j < 3; j++)
    {
        for (i = 0; i < 3; i++)
            v[i][j] = 0.0;

        v[j][j] = 1.0;
        d[j] = a[j][j];
    }

    for (l = 1; l <= MAX_SWEEPS; l++)
    {
        dnorm = 0.0;
        onorm = 0.0;
        for (j = 0; j < 3; j++)
        {
            dnorm = dnorm + (double)fabs(d[j]);
            for (i = 0; i <= j - 1; i++)
            {
                onorm = onorm + (double)fabs(a[i][j]);
            }
        }

        if((onorm/dnorm) <= 1.0e-12)
            goto Exit_now;
        for (j = 1; j < 3; j++)
        {
            for (i = 0; i <= j - 1; i++)
            {
                b = a[i][j];
                if(fabs(b) > 0.0)
                {
                    dma = d[j] - d[i];
                    if((fabs(dma) + fabs(b)) <=  fabs(dma))
                        t = b / dma;
                    else
                    {
                        q = 0.5 * dma / b;
                        t = 1.0/((double)fabs(q) + (double)sqrt(1.0+q*q));
                        if(q < 0.0)
                            t = -t;
                    }
                    c = 1.0/(double)sqrt(t * t + 1.0);
                    s = t * c;
                    a[i][j] = 0.0;
                    for (k = 0; k <= i-1; k++)
                    {
                        atemp = c * a[k][i] - s * a[k][j];
                        a[k][j] = s * a[k][i] + c * a[k][j];
                        a[k][i] = atemp;
                    }
                    for (k = i+1; k <= j-1; k++)
                    {
                        atemp = c * a[i][k] - s * a[k][j];
                        a[k][j] = s * a[i][k] + c * a[k][j];
                        a[i][k] = atemp;
                    }
                    for (k = j+1; k < 3; k++)
                    {
                        atemp = c * a[i][k] - s * a[j][k];
                        a[j][k] = s * a[i][k] + c * a[j][k];
                        a[i][k] = atemp;
                    }
                    for (k = 0; k < 3; k++)
                    {
                        vtemp = c * v[k][i] - s * v[k][j];
                        v[k][j] = s * v[k][i] + c * v[k][j];
                        v[k][i] = vtemp;
                    }
                    dtemp = c*c*d[i] + s*s*d[j] - 2.0*c*s*b;
                    d[j] = s*s*d[i] + c*c*d[j] +  2.0*c*s*b;
                    d[i] = dtemp;
                }  /* end if */
            } /* end for i */
        } /* end for j */
    } /* end for l */

Exit_now:

    /* max_sweeps = l;*/

    for (j = 0; j < 3-1; j++)
    {
        k = j;
        dtemp = d[k];
        for (i = j+1; i < 3; i++)
            if(d[i] < dtemp)
            {
                k = i;
                dtemp = d[k];
            }

        if(k > j)
        {
            d[k] = d[j];
            d[j] = dtemp;
            for (i = 0; i < 3 ; i++)
            {
                dtemp = v[i][k];
                v[i][k] = v[i][j];
                v[i][j] = dtemp;
            }
        }
    }

    r1[0] = v[0][0];
    r1[1] = v[1][0];
    r1[2] = v[2][0];
    r2[0] = v[0][1];
    r2[1] = v[1][1];
    r2[2] = v[2][1];

    v3[0] =  r1[1]*r2[2] - r1[2]*r2[1];
    v3[1] = -r1[0]*r2[2] + r1[2]*r2[0];
    v3[2] =  r1[0]*r2[1] - r1[1]*r2[0];
    s = (double)sqrt(v3[0]*v3[0] + v3[1]*v3[1] + v3[2]*v3[2]);
    v3[0] /= s;
    v3[0] /= s;
    v3[0] /= s;

    v2[0] =  v3[1]*r1[2] - v3[2]*r1[1];
    v2[1] = -v3[0]*r1[2] + v3[2]*r1[0];
    v2[2] =  v3[0]*r1[1] - v3[1]*r1[0];
    s = (double)sqrt(v2[0]*v2[0] + v2[1]*v2[1] + v2[2]*v2[2]);
    v2[0] /= s;
    v2[0] /= s;
    v2[0] /= s;

    v1[0] =  v2[1]*v3[2] - v2[2]*v3[1];
    v1[1] = -v2[0]*v3[2] + v2[2]*v3[0];
    v1[2] =  v2[0]*v3[1] - v2[1]*v3[0];
    s = (double)sqrt(v1[0]*v1[0] + v1[1]*v1[1] + v1[2]*v1[2]);
    v1[0] /= s;
    v1[0] /= s;
    v1[0] /= s;

    rmat[0] = v1[0];
    rmat[1] = v1[1];
    rmat[2] = v1[2];
    rmat[3] = v2[0];
    rmat[4] = v2[1];
    rmat[5] = v2[2];
    rmat[6] = v3[0];
    rmat[7] = v3[1];
    rmat[8] = v3[2];
}

static int get_roots_3_3(double mat[3][3], double roots[3])
{
    double rmat[9];

    ob_make_rmat(mat,rmat);

    mat[0][0]=rmat[0];
    mat[0][1]=rmat[3];
    mat[0][2]=rmat[6];
    mat[1][0]=rmat[1];
    mat[1][1]=rmat[4];
    mat[1][2]=rmat[7];
    mat[2][0]=rmat[2];
    mat[2][1]=rmat[5];
    mat[2][2]=rmat[8];

    roots[0]=(double)Roots[0];
    roots[1]=(double)Roots[1];
    roots[2]=(double)Roots[2];

    return 1;
}

OBAPI double superimpose(double *r,double *f,int size)
{
    int i,j;
    double x,y,z,d2;
    double mat[3][3],rmat[3][3],mat2[3][3],roots[3];

    /* make inertial cross tensor */
    for(i=0;i<3;i++)
        for(j=0;j<3;j++)
            mat[i][j]=0.0;

    for(i=0;i < size;i++)
    {
        mat[0][0]+=r[3*i]  *f[3*i];
        mat[1][0]+=r[3*i+1]*f[3*i];
        mat[2][0]+=r[3*i+2]*f[3*i];
        mat[0][1]+=r[3*i]  *f[3*i+1];
        mat[1][1]+=r[3*i+1]*f[3*i+1];
        mat[2][1]+=r[3*i+2]*f[3*i+1];
        mat[0][2]+=r[3*i]  *f[3*i+2];
        mat[1][2]+=r[3*i+1]*f[3*i+2];
        mat[2][2]+=r[3*i+2]*f[3*i+2];
    }

    d2=mat[0][0]*(mat[1][1]*mat[2][2]-mat[1][2]*mat[2][1])
       -mat[0][1]*(mat[1][0]*mat[2][2]-mat[1][2]*mat[2][0])
       +mat[0][2]*(mat[1][0]*mat[2][1]-mat[1][1]*mat[2][0]);


    /* square matrix= ((mat transpose) * mat) */
    for(i=0;i<3;i++)
        for(j=0;j<3;j++)
        {
            x=mat[0][i]*mat[0][j]+mat[1][i]*mat[1][j]+mat[2][i]*mat[2][j];
            mat2[i][j]=mat[i][j];
            rmat[i][j]=x;
        }
    get_roots_3_3(rmat,roots);

    roots[0]=(roots[0]<0.0001) ? 0.0: (roots[0]);
    roots[1]=(roots[1]<0.0001) ? 0.0: (roots[1]);
    roots[2]=(roots[2]<0.0001) ? 0.0: (roots[2]);

    /* make sqrt of rmat, store in mat*/

    roots[0]=roots[0]<0.0001? 0.0: 1.0/(double)sqrt(roots[0]);
    roots[1]=roots[1]<0.0001? 0.0: 1.0/(double)sqrt(roots[1]);
    roots[2]=roots[2]<0.0001? 0.0: 1.0/(double)sqrt(roots[2]);

    if(d2<0.0)
    {
        if( (roots[0]>=roots[1]) && (roots[0]>=roots[2]) )
            roots[0]*=-1.0;
        if( (roots[1]>roots[0]) && (roots[1]>=roots[2]) )
            roots[1]*=-1.0;
        if( (roots[2]>roots[1]) && (roots[2]>roots[0]) )
            roots[2]*=-1.0;
    }

    for(i=0;i<3;i++)
        for(j=0;j<3;j++)
            mat[i][j]=roots[0]*rmat[i][0]*rmat[j][0]+
                      roots[1]*rmat[i][1]*rmat[j][1]+
                      roots[2]*rmat[i][2]*rmat[j][2];

    /* and multiply into original inertial cross matrix, mat2 */
    for(i=0;i<3;i++)
        for(j=0;j<3;j++)
            rmat[i][j]=mat[0][j]*mat2[i][0]+
                       mat[1][j]*mat2[i][1]+
                       mat[2][j]*mat2[i][2];

    /* rotate all coordinates */
    d2 = 0.0;
    for(i=0;i<size;i++)
    {
        x=f[3*i]*rmat[0][0]+f[3*i+1]*rmat[0][1]+f[3*i+2]*rmat[0][2];
        y=f[3*i]*rmat[1][0]+f[3*i+1]*rmat[1][1]+f[3*i+2]*rmat[1][2];
        z=f[3*i]*rmat[2][0]+f[3*i+1]*rmat[2][1]+f[3*i+2]*rmat[2][2];
        f[3*i  ]=x;
        f[3*i+1]=y;
        f[3*i+2]=z;

        x = r[i*3]   - f[i*3];
        y = r[i*3+1] - f[i*3+1];
        z = r[i*3+2] - f[i*3+2];
        d2 += x*x+y*y+z*z;
    }

    d2 /= (double) size;

    return((double)sqrt(d2));
}

OBAPI void get_rmat(double *rvec,double *r,double *f,int size)
{
    int i,j;
    double x,d2;
    double mat[3][3],rmat[3][3],mat2[3][3],roots[3];

    /* make inertial cross tensor */
    for(i=0;i<3;i++)
        for(j=0;j<3;j++)
            mat[i][j]=0.0;

    for(i=0;i < size;i++)
    {
        mat[0][0]+=r[3*i]  *f[3*i];
        mat[1][0]+=r[3*i+1]*f[3*i];
        mat[2][0]+=r[3*i+2]*f[3*i];
        mat[0][1]+=r[3*i]  *f[3*i+1];
        mat[1][1]+=r[3*i+1]*f[3*i+1];
        mat[2][1]+=r[3*i+2]*f[3*i+1];
        mat[0][2]+=r[3*i]  *f[3*i+2];
        mat[1][2]+=r[3*i+1]*f[3*i+2];
        mat[2][2]+=r[3*i+2]*f[3*i+2];
    }

    d2=mat[0][0]*(mat[1][1]*mat[2][2]-mat[1][2]*mat[2][1])
       -mat[0][1]*(mat[1][0]*mat[2][2]-mat[1][2]*mat[2][0])
       +mat[0][2]*(mat[1][0]*mat[2][1]-mat[1][1]*mat[2][0]);

    /* square matrix= ((mat transpose) * mat) */
    for(i=0;i<3;i++)
        for(j=0;j<3;j++)
        {
            x=mat[0][i]*mat[0][j]+mat[1][i]*mat[1][j]+mat[2][i]*mat[2][j];
            mat2[i][j]=mat[i][j];
            rmat[i][j]=x;
        }
    get_roots_3_3(rmat,roots);

    roots[0]=(roots[0]<0.0001) ? 0.0: (roots[0]);
    roots[1]=(roots[1]<0.0001) ? 0.0: (roots[1]);
    roots[2]=(roots[2]<0.0001) ? 0.0: (roots[2]);

    /* make sqrt of rmat, store in mat*/

    roots[0]=(roots[0]<0.0001) ? 0.0: 1.0/(double)sqrt(roots[0]);
    roots[1]=(roots[1]<0.0001) ? 0.0: 1.0/(double)sqrt(roots[1]);
    roots[2]=(roots[2]<0.0001) ? 0.0: 1.0/(double)sqrt(roots[2]);

    if(d2<0.0)
    {
        if( (roots[0]>=roots[1]) && (roots[0]>=roots[2]) )
            roots[0]*=-1.0;
        if( (roots[1]>roots[0]) && (roots[1]>=roots[2]) )
            roots[1]*=-1.0;
        if( (roots[2]>roots[1]) && (roots[2]>roots[0]) )
            roots[2]*=-1.0;
    }

    for(i=0;i<3;i++)
        for(j=0;j<3;j++)
            mat[i][j]=roots[0]*rmat[i][0]*rmat[j][0]+
                      roots[1]*rmat[i][1]*rmat[j][1]+
                      roots[2]*rmat[i][2]*rmat[j][2];

    /* and multiply into original inertial cross matrix, mat2 */
    for(i=0;i<3;i++)
        for(j=0;j<3;j++)
            rmat[i][j]=mat[0][j]*mat2[i][0]+
                       mat[1][j]*mat2[i][1]+
                       mat[2][j]*mat2[i][2];

    rvec[0] = rmat[0][0];
    rvec[1] = rmat[0][1];
    rvec[2] = rmat[0][2];
    rvec[3] = rmat[1][0];
    rvec[4] = rmat[1][1];
    rvec[5] = rmat[1][2];
    rvec[6] = rmat[2][0];
    rvec[7] = rmat[2][1];
    rvec[8] = rmat[2][2];
}

} // end namespace OpenBabel

//! \file obutil.cpp
//! \brief Various utility methods.
Revision:	751
Committed:	Thu Nov 17 20:38:45 2005 UTC (19 years, 5 months ago) by gezelter
File size:	32215 byte(s)
Log Message:	Unifying config.h stuff and making sure the OpenBabel codes can find our default (and environment variable) Force Field directories.