libxr/cell.cpp at main · elfabx/libxr · GitHub

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#include <iostream>
#include <iomanip>
#include <cmath>
#include "cell.h"

const double conv=3.1415926535897932384626433832795029/180.0;

Cell::Cell(double pa, double pb, double pc, double pal, double pbe,
	    double pga)
{
	aa=pa; ba=pb; ca=pc;
	al=pal*conv; be=pbe*conv; ga=pga*conv;
	V=sqrt(1-cos(al)*cos(al)-cos(be)*cos(be)-cos(ga)*cos(ga)+2*cos(al)*cos(be)*cos(ga))*aa*ba*ca;
	om=Matrix3(aa, ba*cos(ga), ca*cos(be),
	    0.0, ba*sin(ga), ca*(cos(al)-cos(be)*cos(ga))/sin(ga),
	    0.0, 0.0, V/(aa*ba*sin(ga)));
}

Cell::~Cell()
{
}

std::ostream& operator << (std::ostream& s, Cell & cell)
{
	s << "#CELL: ";
	s << std::setw(8) << std::setprecision(7) << cell.aa << " ";
	s << std::setw(8) << std::setprecision(7) << cell.ba << " ";
	s << std::setw(8) << std::setprecision(7) << cell.ca << " ";
	s << std::setw(7) << std::setprecision(6) << cell.al/conv << " ";
	s << std::setw(7) << std::setprecision(6) << cell.be/conv << " ";
	s << std::setw(7) << std::setprecision(6) << cell.ga/conv << std::endl;
	return s;
}

double Cell::volume() const
{
	return V;
}

Matrix3 Cell::orthmat() const
{
	return om;
}

double Cell::a() const
{
	return aa;
}

double Cell::b() const
{
	return ba;
}

double Cell::c() const
{
	return ca;
}

double Cell::alpha() const
{
	return al/conv;
}

double Cell::beta() const
{
	return be/conv;
}

double Cell::gamma() const
{
	return ga/conv;
}

double Cell::astar() const
{
	return ba*ca*sin(al)/V;
}

double Cell::bstar() const
{
	return aa*ca*sin(be)/V;
}

double Cell::cstar() const
{
	return aa*ba*sin(ga)/V;
}