git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@641 f3b2605a-c512-4ea7-a41b-209d697bcdaa

tools/pymol_asphere/src/spherical.cpp

@@ -0,0 +1,145 @@
+/***************************************************************************
+                               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"
+
+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);
+
+// 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;
+}