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https://github.com/schrodinger/pymol-open-source.git
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f84389f14f
- Make members private - Add getters and setters - Remove CrystalUpdate, SymmetryUpdate, SymmetryFree - Remove unused CCrystal members (Norm, RecipDim, UnitCellVolume) - Add CCrystal unit test
90 lines
3.2 KiB
C++
90 lines
3.2 KiB
C++
#include "Test.h"
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#include "Crystal.h"
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#include "Vector.h"
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TEST_CASE("cryst-misc", "[CCrystal]")
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{
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CCrystal cryst(nullptr);
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REQUIRE(cryst.dims()[0] == Approx(1.0));
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REQUIRE(cryst.dims()[1] == Approx(1.0));
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REQUIRE(cryst.dims()[2] == Approx(1.0));
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REQUIRE(cryst.angles()[0] == Approx(90.0));
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REQUIRE(cryst.angles()[1] == Approx(90.0));
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REQUIRE(cryst.angles()[2] == Approx(90.0));
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REQUIRE(is_identityf(3, cryst.fracToReal()));
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REQUIRE(is_identityf(3, cryst.realToFrac()));
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// set dims
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cryst.setDims(4, 5, 8);
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float const f2r_458[] = {4, 0, 0, 0, 5, 0, 0, 0, 8};
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float const r2f_458[] = {0.25, 0, 0, 0, 0.2, 0, 0, 0, 0.125};
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REQUIRE(cryst.dims()[0] == Approx(4.0));
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REQUIRE(cryst.dims()[1] == Approx(5.0));
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REQUIRE(cryst.dims()[2] == Approx(8.0));
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REQUIRE(cryst.angles()[0] == Approx(90.0));
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REQUIRE(cryst.angles()[1] == Approx(90.0));
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REQUIRE(cryst.angles()[2] == Approx(90.0));
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REQUIRE(is_allclosef(3, cryst.fracToReal(), 3, f2r_458, 3));
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REQUIRE(is_allclosef(3, cryst.realToFrac(), 3, r2f_458, 3));
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// set angles
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cryst.setAngles(60, 70, 80);
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float const f2r_458_607080[] = {
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4., 0.8682, 2.7362, 0., 4.9240, 3.5792, 0., 0., 6.6108};
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float const r2f_458_607080[] = {
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0.25, -0.0441, -0.0796, 0., 0.2031, -0.11, 0., 0., 0.1513};
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REQUIRE(cryst.dims()[0] == Approx(4.0));
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REQUIRE(cryst.dims()[1] == Approx(5.0));
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REQUIRE(cryst.dims()[2] == Approx(8.0));
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REQUIRE(cryst.angles()[0] == Approx(60.0));
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REQUIRE(cryst.angles()[1] == Approx(70.0));
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REQUIRE(cryst.angles()[2] == Approx(80.0));
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REQUIRE(is_allclosef(3, cryst.fracToReal(), 3, f2r_458_607080, 3, 1e-3));
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REQUIRE(is_allclosef(3, cryst.realToFrac(), 3, r2f_458_607080, 3, 1e-3));
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// volume
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REQUIRE(cryst.unitCellVolume() == Approx(130.20694));
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// cross-check
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REQUIRE(!is_identityf(3, cryst.fracToReal()));
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REQUIRE(!is_allclosef(3, cryst.fracToReal(), 3, r2f_458_607080, 3, 1e-3));
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// copy
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auto crystcopy = cryst;
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REQUIRE(crystcopy.dims()[0] == Approx(4.0));
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REQUIRE(crystcopy.dims()[1] == Approx(5.0));
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REQUIRE(crystcopy.dims()[2] == Approx(8.0));
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REQUIRE(crystcopy.angles()[0] == Approx(60.0));
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REQUIRE(crystcopy.angles()[1] == Approx(70.0));
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REQUIRE(crystcopy.angles()[2] == Approx(80.0));
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REQUIRE(is_allclosef(3, crystcopy.fracToReal(), 3, f2r_458_607080, 3, 1e-3));
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REQUIRE(is_allclosef(3, crystcopy.realToFrac(), 3, r2f_458_607080, 3, 1e-3));
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// reset
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cryst = CCrystal(nullptr);
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REQUIRE(cryst.dims()[0] == Approx(1.0));
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REQUIRE(cryst.dims()[1] == Approx(1.0));
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REQUIRE(cryst.dims()[2] == Approx(1.0));
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REQUIRE(cryst.angles()[0] == Approx(90.0));
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REQUIRE(cryst.angles()[1] == Approx(90.0));
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REQUIRE(cryst.angles()[2] == Approx(90.0));
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REQUIRE(is_identityf(3, cryst.fracToReal()));
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REQUIRE(is_identityf(3, cryst.realToFrac()));
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// set frac-to-real
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cryst.setFracToReal(f2r_458_607080);
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REQUIRE(cryst.dims()[0] == Approx(4.0));
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REQUIRE(cryst.dims()[1] == Approx(5.0));
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REQUIRE(cryst.dims()[2] == Approx(8.0));
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REQUIRE(cryst.angles()[0] == Approx(60.0));
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REQUIRE(cryst.angles()[1] == Approx(70.0));
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REQUIRE(cryst.angles()[2] == Approx(80.0));
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REQUIRE(is_allclosef(3, cryst.fracToReal(), 3, f2r_458_607080, 3, 1e-3));
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REQUIRE(is_allclosef(3, cryst.realToFrac(), 3, r2f_458_607080, 3, 1e-3));
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}
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// vi:sw=2:expandtab
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