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lammps/tools/pymol_asphere/src/spherical.cpp
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/***************************************************************************
spherical.cpp
W. Michael Brown
-------------------
Stuff for working spherical coordinates
__________________________________________________________________________
Part of the Math Library
__________________________________________________________________________
begin : Tue Aug 29 2006
copyright : (C) 2006 by W. Michael Brown
email : wmbrown@sandia.gov
***************************************************************************/
#include "spherical.h"
// Empty construct. Not necessarily initialized to [0 0]
template<class numtyp>
Ball<numtyp>::Ball() {
}
// Assign theta and phi to the value
template<class numtyp>
Ball<numtyp>::Ball(numtyp value) : theta(value), phi(value) {
}
// Assignment Constructor
template<class numtyp>
Ball<numtyp>::Ball(numtyp thet, numtyp ph) : theta(thet), phi(ph) {
}
// Convert from cartesian
template<class numtyp>
Ball<numtyp>::Ball(const ThreeD<numtyp> &pt) {
theta=atan2(pt.y,pt.x);
if (theta<0)
theta+=TWOPI;
phi=acos(pt.z/pt.norm());
}
template<class numtyp>
numtyp & Ball<numtyp>::operator[](unsigned i) {
if (i==THETA)
return theta;
else
return phi;
}
template<class numtyp>
ostream & operator<< (ostream &out, const Ball<numtyp> &t) {
out << t.theta << " " << t.phi;
return out;
}
template<class numtyp>
istream & operator>> (istream &in, Ball<numtyp> &t) {
in >> t.theta >> t.phi;
return in;
}
// Distance between two points (along arc)
template<class numtyp>
numtyp Ball<numtyp>::dist(const Ball &two) const {
double dot=cPt(*this).dot(cPt(two));
if (dot>1.0)
dot=1.0;
return acos(dot);
}
// Distance squared between two points
template<class numtyp>
numtyp Ball<numtyp>::dist2(const Ball &two) const {
numtyp d=dist(two);
return d*d;
}
// Add both angles
template<class numtyp>
void Ball<numtyp>::operator += (const Ball<numtyp> &two) {
theta+=two.theta;
phi+=two.phi;
}
// Add to both angles
template<class numtyp>
Ball<numtyp> Ball<numtyp>::operator + (const numtyp two) const {
return Ball(theta+two,phi+two);
}
// Multiply both angles
template<class numtyp>
Ball<numtyp> Ball<numtyp>::operator * (const numtyp two) const {
return Ball(theta*two,phi*two);
}
// Divide both angles
template<class numtyp>
void Ball<numtyp>::operator /= (const numtyp two) {
theta/=two;
phi/=two;
}
// Add both angles
template<class numtyp>
Ball<numtyp> Ball<numtyp>::operator + (const Ball<numtyp> &two) {
return Ball(theta+two.theta,phi+two.phi);
}
// Move coordinates into array
template<class numtyp>
void Ball<numtyp>::to_array(numtyp *array) {
*array=theta;
array++;
*array=phi;
}
// Set coordinates from array
template<class numtyp>
void Ball<numtyp>::from_array(numtyp *array) {
theta=*array;
array++;
phi=*array;
}
// Returns 2
template<class numtyp>
unsigned Ball<numtyp>::dimensionality() {
return 2;
}
// Returns true
template<class numtyp>
bool Ball<numtyp>::check_bounds(numtyp min,numtyp max) {
return true;
}
template class Ball<double>;
template class Ball<float>;
template ostream & operator<< <double>(ostream &out, const Ball<double> &t);
template ostream & operator<< <float>(ostream &out, const Ball<float> &t);
template istream & operator>> <double>(istream &in, Ball<double> &t);
template istream & operator>> <float>(istream &in, Ball<float> &t);
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