UnitCellTest.h

#ifndef MANTID_GEOMETRY_UNITCELLTEST_H_
#define MANTID_GEOMETRY_UNITCELLTEST_H_

#include <cxxtest/TestSuite.h>
#include <MantidKernel/Timer.h>
#include <MantidKernel/System.h>
#include <MantidKernel/Matrix.h>

#include <MantidGeometry/Crystal/UnitCell.h>

using namespace Mantid::Geometry;
using Mantid::Kernel::V3D;
using Mantid::Kernel::DblMatrix;
using Mantid::Kernel::Matrix;

class UnitCellTest : public CxxTest::TestSuite {
public:
  void testInvalidParametersThrow() {
    TSM_ASSERT_THROWS("Should throw if matrix is not invertible!",
                      UnitCell(0, 0, 0, 0, 0, 0), std::range_error);
  }

  void test_Simple() {
    // test constructors, access to some of the variables
    UnitCell u1, u2(3, 4, 5), u3(2, 3, 4, 85., 95., 100), u4;
    u4 = u2;
    TS_ASSERT_EQUALS(u1.a1(), 1);
    TS_ASSERT_EQUALS(u1.alpha(), 90);
    TS_ASSERT_DELTA(u2.b1(), 1. / 3., 1e-10);
    TS_ASSERT_DELTA(u2.alphastar(), 90, 1e-10);
    TS_ASSERT_DELTA(u4.volume(), 1. / u2.recVolume(), 1e-10);
    u2.seta(3);
    TS_ASSERT_DELTA(u2.a(), 3, 1e-10);
  }

  void test_Uncertainties() {
    UnitCell u(2, 3, 4, 85., 95., 100);
    TS_ASSERT_DELTA(u.errora(), 0, 1e-10);
    TS_ASSERT_DELTA(u.errorb(), 0, 1e-10);
    TS_ASSERT_DELTA(u.errorc(), 0, 1e-10);
    TS_ASSERT_DELTA(u.erroralpha(), 0, 1e-10);
    TS_ASSERT_DELTA(u.errorbeta(), 0, 1e-10);
    TS_ASSERT_DELTA(u.errorgamma(), 0, 1e-10);
    u.setError(0.1, 0.2, 0.3, 5, 6, 7);
    TS_ASSERT_DELTA(u.errora(), 0.1, 1e-10);
    TS_ASSERT_DELTA(u.errorb(), 0.2, 1e-10);
    TS_ASSERT_DELTA(u.errorc(), 0.3, 1e-10);
    TS_ASSERT_DELTA(u.erroralpha(), 5, 1e-10);
    TS_ASSERT_DELTA(u.errorbeta(), 6, 1e-10);
    TS_ASSERT_DELTA(u.errorgamma(), 7, 1e-10);
    u.setErrora(0.01);
    u.setErrorb(0.02);
    u.setErrorc(0.03);
    u.setErroralpha(0.11);
    u.setErrorbeta(0.12);
    u.setErrorgamma(0.15, angRadians);
    TS_ASSERT_DELTA(u.errora(), 0.01, 1e-10);
    TS_ASSERT_DELTA(u.errorb(), 0.02, 1e-10);
    TS_ASSERT_DELTA(u.errorc(), 0.03, 1e-10);
    TS_ASSERT_DELTA(u.erroralpha(), 0.11, 1e-10);
    TS_ASSERT_DELTA(u.errorbeta(), 0.12, 1e-10);
    TS_ASSERT_DELTA(u.errorgamma(angRadians), 0.15, 1e-10);
  }

  void checkCell(UnitCell &u) {
    TS_ASSERT_DELTA(u.a(), 2.5, 1e-10);
    TS_ASSERT_DELTA(u.b(), 6, 1e-10);
    TS_ASSERT_DELTA(u.c(), 8, 1e-10);
    TS_ASSERT_DELTA(u.alpha(), 93, 1e-10);
    TS_ASSERT_DELTA(u.beta(), 88, 1e-10);
    TS_ASSERT_DELTA(u.gamma(), 97, 1e-10);

    // get the some elements of the B matrix
    TS_ASSERT_DELTA(u.getB()[0][0], 0.403170877311, 1e-10);
    TS_ASSERT_DELTA(u.getB()[2][0], 0.0, 1e-10);
    TS_ASSERT_DELTA(u.getB()[0][2], -0.00360329991666, 1e-10);
    TS_ASSERT_DELTA(u.getB()[2][2], 0.125, 1e-10);

    // Inverse B matrix
    DblMatrix I = u.getB() * u.getBinv();
    TS_ASSERT_EQUALS(I, Matrix<double>(3, 3, true));

    // d spacing for direct lattice at (1,1,1) (will automatically check dstar)
    TS_ASSERT_DELTA(u.d(1., 1., 1.), 2.1227107587, 1e-10);
    TS_ASSERT_DELTA(u.d(V3D(1., 1., 1.)), 2.1227107587, 1e-10);
    // angle
    TS_ASSERT_DELTA(u.recAngle(1, 1, 1, 1, 0, 0, angRadians), 0.471054990614,
                    1e-10);
  }

  void test_Advanced() {
    // test more advanced calculations
    // the new Gstar shold yield a=2.5, b=6, c=8, alpha=93, beta=88, gamma=97.
    DblMatrix newGstar(3, 3);
    newGstar[0][0] = 0.162546756312;
    newGstar[0][1] = 0.00815256992072;
    newGstar[0][2] = -0.00145274558861;
    newGstar[1][0] = newGstar[0][1];
    newGstar[1][1] = 0.028262965555;
    newGstar[1][2] = 0.00102046431298;
    newGstar[2][0] = newGstar[0][2];
    newGstar[2][1] = newGstar[1][2];
    newGstar[2][2] = 0.0156808990098;

    UnitCell u;
    u.recalculateFromGstar(newGstar);

    // Check the directly-created one
    checkCell(u);

    // Check if copy constructor is also good.
    UnitCell u2 = u;
    checkCell(u2);
  }
  void test_UnitCellCrash() {
    TS_ASSERT_THROWS(UnitCell(10.4165, 3.4165, 10.4165, 30, 45, 80);
                     , std::invalid_argument);
  }

  void test_printing() {
    // w/o uncertainties
    UnitCell cell(2., 3., 4., 80., 90., 100.);
    {
      std::stringstream msg;
      msg << cell;
      TS_ASSERT_EQUALS(msg.str(), "Lattice Parameters:    2.000000    3.000000 "
                                  "   4.000000   80.000000   90.000000  "
                                  "100.000000    23.265059");
    }

    // w/ uncertainties
    cell.setError(1., 2., 3., 4., 5., 6.);
    {
      std::stringstream msg;
      msg << cell;
      TS_ASSERT_EQUALS(
          msg.str(), "Lattice Parameters:    2.000000    3.000000 "
                     "   4.000000   80.000000   90.000000  "
                     "100.000000    23.265059\nParameter Errors  :    1.000000 "
                     "   2.000000    3.000000    4.000000    "
                     "5.000000    6.000000   26.088800");
    }
  }

  void testReciprocalAngle0() {
    UnitCell cell(5.45, 5.45, 5.45);
    TS_ASSERT_EQUALS(cell.recAngle(0., 4., 0., 0., 4., 0.), 0.);
    TS_ASSERT_EQUALS(cell.recAngle(0., -4., 0., 0., 4., 0.), 180.);
  }

  void testStrToUnitCell() {
    UnitCell cell(2.0, 4.0, 5.0, 90.0, 100.0, 102.0);
    std::string cellString = unitCellToStr(cell);
    UnitCell other = strToUnitCell(cellString);

    TS_ASSERT_EQUALS(cell.getG(), other.getG());

    UnitCell precisionLimit(2.1234567891, 3.0, 4.1234567891, 90.0, 90.0, 90.0);
    std::string precisionLimitString = unitCellToStr(precisionLimit);
    UnitCell precisionLimitOther = strToUnitCell(precisionLimitString);

    TS_ASSERT_DIFFERS(precisionLimit.a(), precisionLimitOther.a());
    TS_ASSERT_DELTA(precisionLimit.a(), precisionLimitOther.a(), 1e-9);

    TS_ASSERT_DIFFERS(precisionLimit.c(), precisionLimitOther.c());
    TS_ASSERT_DELTA(precisionLimit.c(), precisionLimitOther.c(), 1e-9);
  }
};

#endif /* MANTID_GEOMETRY_UNITCELLTEST_H_ */