powersasa 0.2.0

SASA and molecular volume computation using Power diagrams
Documentation 
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#include <power_diagram.h>
#include <print>
#include <testincludes.h>
#include "vec3.h"


using namespace POWER_DIAGRAM;

int main()
{
	typedef double number_type;
	typedef Vec3<number_type> Coord;
	typedef std::vector<Coord> PDVector;
	PDVector coords; //Vector of coordinates
	std::vector<number_type> weights; //Vector of weights
	std::vector<int> bond_to; //best guess for connectivity


	coords.push_back(Coord(1.0,2.0,3.0));
	weights.push_back(0.56789);
	bond_to.push_back(0);
	coords.push_back(Coord(5.0,3.0,3.0));
	weights.push_back(1.12);
	bond_to.push_back(0);
	coords.push_back(Coord(5.1,3.2,3.5));
	weights.push_back(1.23);
	bond_to.push_back(1);
	coords.push_back(Coord(1.3,3.2,1.5));
	weights.push_back(1.34);
	bond_to.push_back(2);
	coords.push_back(Coord(0.0,3.4,1.7));
	weights.push_back(1.45);
	bond_to.push_back(3);
	coords.push_back(Coord(5.4,3.4,1.7));
	weights.push_back(1.56);
	bond_to.push_back(4);
	coords.push_back(Coord(3.4,2.1,1.4));
	weights.push_back(1.67);
	bond_to.push_back(5);

	std::println("Testing Power Diagram, 7 verts:");
	PowerDiagram<number_type,Coord,3> pd = PowerDiagram<number_type,Coord,3>::create(coords.size(),coords.begin(),weights.begin(),bond_to.begin())
		.with_radiiGiven(1).with_calculate(1).with_cells(1).with_Warnings(0);
	bond_to.clear();
	parse("lucy25K",coords,weights);
	bond_to.push_back(0);
	const double scale=1;
	coords[0]*=scale;
	weights[0]*=scale;
	for (unsigned int i = 1; i < coords.size(); ++i)
	{
		coords[i]*=scale;
		weights[i]*=scale;
		bond_to.push_back(i-1);
	}
	std::println("Testing Power Diagram, bunny_set:");
	PowerDiagram<number_type,Coord,3> pd2 = PowerDiagram<number_type,Coord,3>::create(coords.size(),coords.begin(),weights.begin(),bond_to.begin())
		.with_radiiGiven(1).with_calculate(1).with_cells(1).with_Warnings(0);
	//pd2.update_coords(coords);


	return 0;
}