void boost(double * n, double *p)
{
double M=p[0]; /* particle mass */
double shY=n[0]; /* h-sine of rapidity */
double chY=sqrt(1+ shY*shY);
double f= ENERGY(M,p+1)*shY + (p[1]*n[1]+p[2]*n[2]+p[3]*n[3])*(chY-1);
int i;
for(i=1;i<=3;i++) p[i]+=n[i]*f;
}
std::vector<double>
OBSpectrophore::GetSpectrophore(OpenBabel::OBMol* mol)
{
// Clear the return variable
_spectro.clear();
// Atoms
_nAtoms = mol->NumAtoms();
if (_nAtoms < 3)
{
std::cerr << "OBSpectrophore::GetSpectrophore() error: not enough atoms in molecule" << std::endl;;
return _spectro;
}
// Coordinate and property arrays
_oricoor = new double*[_nAtoms];
_coor = new double*[_nAtoms];
double** REF1 = new double*[_nAtoms];
double** REF2 = new double*[_nAtoms];
_property = new double*[_nAtoms];
for (unsigned int i = 0; i < _nAtoms; ++i)
{
_oricoor[i] = new double[3];
_coor[i] = new double[3];
REF1[i] = new double[3];
REF2[i] = new double[3];
_property[i] = new double[N_PROPERTIES];
}
// Atom radii and coordinates
_radii = new double[_nAtoms];
_getMoleculeData(mol);
// Atom properties
_calculateProperties(mol);
// Shift molecule to its center of gravity and orient it in a standard way
_orient();
// Calculate the first spectrum to initiate values
unsigned int sphoreSize(N_PROPERTIES * _numberOfProbes);
std::vector<double> ENERGY(sphoreSize);
std::vector<double> SPHORE(sphoreSize);
// Properties
_getBox(_oricoor);
_getEnergies(_oricoor, &(ENERGY[0]));
_initiateSpectrophore(&(ENERGY[0]), &(SPHORE[0]));
// Rotate
double psi;
double cos_psi;
double sin_psi;
double theta;
double cos_theta;
double sin_theta;
double phi;
double cos_phi;
double sin_phi;
for (unsigned int i = 0; i < _rotationStepList.size(); ++i)
{
int rotationStep(_rotationStepList[i]);
for (int iTheta = 0; iTheta < 180; iTheta += rotationStep)
{
theta = 0.017453292519943 * iTheta;
cos_theta = cos(theta);
sin_theta = sin(theta);
_rotateY(_oricoor, REF1, cos_theta, sin_theta);
for (int iPsi = 0; iPsi < 360; iPsi += rotationStep)
{
psi = 0.017453292519943 * iPsi;
cos_psi = cos(psi);
sin_psi = sin(psi);
_rotateZ(REF1, REF2, cos_psi, sin_psi);
for (int iPhi = 0; iPhi < 360; iPhi += rotationStep)
{
phi = 0.017453292519943 * iPhi;
cos_phi = cos(phi);
sin_phi = sin(phi);
_rotateX(REF2, _coor, cos_phi, sin_phi);
// Calculate energies
_getBox(_coor);
_getEnergies(_coor, &(ENERGY[0]));
_updateSpectrophore(&(ENERGY[0]), &(SPHORE[0]));
}
}
}
}
// Cleanup
for (unsigned int i = 0; i < _nAtoms; ++i)
{
delete[] _property[i];
delete[] _oricoor[i];
delete[] REF1[i];
delete[] REF2[i];
delete[] _coor[i];
_property[i] = NULL;
_oricoor[i] = NULL;
REF1[i] = NULL;
REF2[i] = NULL;
_coor[i] = NULL;
}
delete[] _radii;
_radii = NULL;
// Modify the actual sphore data
_spectro.resize(sphoreSize);
for (unsigned int i = 0; i < sphoreSize; ++i)
{
_spectro[i] = -100 * SPHORE[i];
}
// Normalisation
double mean[N_PROPERTIES];
double std[N_PROPERTIES];
unsigned int m;
for (unsigned int i(0); i < N_PROPERTIES; ++i)
{
mean[i] = 0.0;
for (unsigned int n(0); n < 12; ++n)
{
m = (i * 12) + n;
mean[i] += _spectro[m];
}
mean[i] /= 12.0;
std[i] = 0.0;
for (unsigned int n(0); n < 12; ++n)
{
m = (i * 12) + n;
std[i] += (_spectro[m] - mean[i]) * (_spectro[m] - mean[i]);
}
std[i] /= 11.0;
std[i] = sqrt(std[i]);
}
if ((_normalization == OBSpectrophore::NormalizationTowardsZeroMean) ||
(_normalization == OBSpectrophore::NormalizationTowardsZeroMeanAndUnitStd))
{
for (unsigned int i(0); i < N_PROPERTIES; ++i)
{
for (unsigned int n(0); n < 12; ++n)
{
m = (i * 12) + n;
_spectro[m] -= mean[i];
}
}
}
if ((_normalization == OBSpectrophore::NormalizationTowardsUnitStd) ||
(_normalization == OBSpectrophore::NormalizationTowardsZeroMeanAndUnitStd))
{
for (unsigned int i(0); i < N_PROPERTIES; ++i)
{
for (unsigned int n(0); n < 12; ++n)
{
m = (i * 12) + n;
_spectro[m] /= std[i];
}
}
}
// Return
return _spectro;
}
