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libcifpp
Commit c1807bf1 by Maarten L. Hekkelman
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catch2 work

parent 09dd6549
Showing with 49 additions and 51 deletions
CMakeLists.txt
...@@ -495,7 +495,7 @@ if(BUILD_TESTING) ...@@ -495,7 +495,7 @@ if(BUILD_TESTING)
add_custom_command( add_custom_command(
OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/Run${CIFPP_TEST}.touch OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/Run${CIFPP_TEST}.touch
COMMAND $<TARGET_FILE:${CIFPP_TEST}> -- ${CMAKE_CURRENT_SOURCE_DIR}/test) COMMAND $<TARGET_FILE:${CIFPP_TEST}> --data-dir ${CMAKE_CURRENT_SOURCE_DIR}/test)
add_test(NAME ${CIFPP_TEST} add_test(NAME ${CIFPP_TEST}
COMMAND $<TARGET_FILE:${CIFPP_TEST}> --data-dir ${CMAKE_CURRENT_SOURCE_DIR}/test) COMMAND $<TARGET_FILE:${CIFPP_TEST}> --data-dir ${CMAKE_CURRENT_SOURCE_DIR}/test)
......
test/unit-3d-test.cpp
...@@ -27,6 +27,7 @@ ...@@ -27,6 +27,7 @@
#include "test-main.hpp" #include "test-main.hpp"
#include <catch2/catch_test_macros.hpp> #include <catch2/catch_test_macros.hpp>
#include <catch2/matchers/catch_matchers_floating_point.hpp>
#include <stdexcept> #include <stdexcept>
...@@ -92,8 +93,7 @@ TEST_CASE("t1") ...@@ -92,8 +93,7 @@ TEST_CASE("t1")
const auto &&[angle, axis] = cif::quaternion_to_angle_axis(q2); const auto &&[angle, axis] = cif::quaternion_to_angle_axis(q2);
// REQUIRE(std::fmod(360 + angle, 360) == std::fmod(360 - angle0, 360)/*, tt::tolerance(0.01)*/); REQUIRE_THAT(std::fmod(360 + angle, 360), Catch::Matchers::WithinRel(std::fmod(360 - angle0, 360), 0.01));
REQUIRE(std::fmod(360 + angle, 360) == std::fmod(360 - angle0, 360));
for (auto &p : p1) for (auto &p : p1)
p.rotate(q2); p.rotate(q2);
...@@ -119,8 +119,7 @@ TEST_CASE("t2") ...@@ -119,8 +119,7 @@ TEST_CASE("t2")
auto &&[angle, axis] = cif::quaternion_to_angle_axis(q); auto &&[angle, axis] = cif::quaternion_to_angle_axis(q);
// REQUIRE(angle == 45/*, tt::tolerance(0.01)*/); REQUIRE_THAT(angle, Catch::Matchers::WithinRel(45.f, 0.01f));
REQUIRE(angle == 45);
} }
TEST_CASE("t3") TEST_CASE("t3")
...@@ -144,8 +143,7 @@ TEST_CASE("t3") ...@@ -144,8 +143,7 @@ TEST_CASE("t3")
double a = cif::angle(v, p[0], p[1]); double a = cif::angle(v, p[0], p[1]);
// REQUIRE(a == 45/*, tt::tolerance(0.01)*/); REQUIRE_THAT(a, Catch::Matchers::WithinRel(45.f, 0.01f));
REQUIRE(a == 45);
} }
TEST_CASE("dh_q_0") TEST_CASE("dh_q_0")
...@@ -162,29 +160,29 @@ TEST_CASE("dh_q_0") ...@@ -162,29 +160,29 @@ TEST_CASE("dh_q_0")
}; };
auto a = cif::dihedral_angle(t[0], t[1], t[2], p); auto a = cif::dihedral_angle(t[0], t[1], t[2], p);
REQUIRE(a == 0/*, tt::tolerance(0.01f)*/); REQUIRE_THAT(a, Catch::Matchers::WithinRel(0, 0.01f));
auto q = cif::construct_from_angle_axis(90, axis); auto q = cif::construct_from_angle_axis(90, axis);
p.rotate(q); p.rotate(q);
REQUIRE(p.m_x == 1/*, tt::tolerance(0.01f)*/); REQUIRE_THAT(p.m_x, Catch::Matchers::WithinRel(1, 0.01f));
REQUIRE(p.m_y == 0/*, tt::tolerance(0.01f)*/); REQUIRE_THAT(p.m_y, Catch::Matchers::WithinRel(0, 0.01f));
REQUIRE(p.m_z == 1/*, tt::tolerance(0.01f)*/); REQUIRE_THAT(p.m_z, Catch::Matchers::WithinRel(1, 0.01f));
a = cif::dihedral_angle(t[0], t[1], t[2], p); a = cif::dihedral_angle(t[0], t[1], t[2], p);
REQUIRE(a == 90/*, tt::tolerance(0.01f)*/); REQUIRE_THAT(a, Catch::Matchers::WithinRel(90, 0.01f));
q = cif::construct_from_angle_axis(-90, axis); q = cif::construct_from_angle_axis(-90, axis);
p.rotate(q); p.rotate(q);
REQUIRE(p.m_x == 1/*, tt::tolerance(0.01f)*/); REQUIRE_THAT(p.m_x, Catch::Matchers::WithinRel(1, 0.01f));
REQUIRE(p.m_y == 1/*, tt::tolerance(0.01f)*/); REQUIRE_THAT(p.m_y, Catch::Matchers::WithinRel(1, 0.01f));
REQUIRE(p.m_z == 0/*, tt::tolerance(0.01f)*/); REQUIRE_THAT(p.m_z, Catch::Matchers::WithinRel(0, 0.01f));
a = cif::dihedral_angle(t[0], t[1], t[2], p); a = cif::dihedral_angle(t[0], t[1], t[2], p);
REQUIRE(a == 0/*, tt::tolerance(0.01f)*/); REQUIRE_THAT(a, Catch::Matchers::WithinRel(0, 0.01f));
} }
...@@ -227,7 +225,7 @@ TEST_CASE("dh_q_1") ...@@ -227,7 +225,7 @@ TEST_CASE("dh_q_1")
pts[3].rotate(q, pts[2]); pts[3].rotate(q, pts[2]);
auto dh = cif::dihedral_angle(pts[0], pts[1], pts[2], pts[3]); auto dh = cif::dihedral_angle(pts[0], pts[1], pts[2], pts[3]);
REQUIRE(dh == angle/*, tt::tolerance(0.1f)*/); REQUIRE_THAT(dh, Catch::Matchers::WithinRel(angle, 0.1f));
} }
} }
...@@ -290,9 +288,9 @@ TEST_CASE("m2q_0, *utf::tolerance(0.001f)") ...@@ -290,9 +288,9 @@ TEST_CASE("m2q_0, *utf::tolerance(0.001f)")
cif::point p3 = rot * p1; cif::point p3 = rot * p1;
REQUIRE(p2.m_x == p3.m_x); REQUIRE_THAT(p2.m_x, Catch::Matchers::WithinRel(p3.m_x, 0.01f));
REQUIRE(p2.m_y == p3.m_y); REQUIRE_THAT(p2.m_y, Catch::Matchers::WithinRel(p3.m_y, 0.01f));
REQUIRE(p2.m_z == p3.m_z); REQUIRE_THAT(p2.m_z, Catch::Matchers::WithinRel(p3.m_z, 0.01f));
} }
} }
...@@ -365,15 +363,15 @@ TEST_CASE("symm_1") ...@@ -365,15 +363,15 @@ TEST_CASE("symm_1")
cif::point f = fractional(p, c); cif::point f = fractional(p, c);
REQUIRE(f.m_x == 0.1f/*, tt::tolerance(0.01)*/); REQUIRE_THAT(f.m_x, Catch::Matchers::WithinRel(0.1f, 0.01f));
REQUIRE(f.m_y == 0.1f/*, tt::tolerance(0.01)*/); REQUIRE_THAT(f.m_y, Catch::Matchers::WithinRel(0.1f, 0.01f));
REQUIRE(f.m_z == 0.1f/*, tt::tolerance(0.01)*/); REQUIRE_THAT(f.m_z, Catch::Matchers::WithinRel(0.1f, 0.01f));
cif::point o = orthogonal(f, c); cif::point o = orthogonal(f, c);
REQUIRE(o.m_x == 1.f/*, tt::tolerance(0.01)*/); REQUIRE_THAT(o.m_x, Catch::Matchers::WithinRel(1.f, 0.01f));
REQUIRE(o.m_y == 1.f/*, tt::tolerance(0.01)*/); REQUIRE_THAT(o.m_y, Catch::Matchers::WithinRel(1.f, 0.01f));
REQUIRE(o.m_z == 1.f/*, tt::tolerance(0.01)*/); REQUIRE_THAT(o.m_z, Catch::Matchers::WithinRel(1.f, 0.01f));
} }
TEST_CASE("symm_2") TEST_CASE("symm_2")
...@@ -407,16 +405,16 @@ TEST_CASE("symm_4, *utf::tolerance(0.1f)") ...@@ -407,16 +405,16 @@ TEST_CASE("symm_4, *utf::tolerance(0.1f)")
cif::point b{ -35.356, 33.693, -3.236 }; // CG2 THR D 400 cif::point b{ -35.356, 33.693, -3.236 }; // CG2 THR D 400
cif::point sb( -6.916, 79.34, 3.236); // 4_565 copy of b cif::point sb( -6.916, 79.34, 3.236); // 4_565 copy of b
REQUIRE(distance(a, sg(a, c, "1_455"_symop)) == static_cast<float>(c.get_a())); REQUIRE_THAT(distance(a, sg(a, c, "1_455"_symop)), Catch::Matchers::WithinRel(static_cast<float>(c.get_a()), 0.01f));
REQUIRE(distance(a, sg(a, c, "1_545"_symop)) == static_cast<float>(c.get_b())); REQUIRE_THAT(distance(a, sg(a, c, "1_545"_symop)), Catch::Matchers::WithinRel(static_cast<float>(c.get_b()), 0.01f));
REQUIRE(distance(a, sg(a, c, "1_554"_symop)) == static_cast<float>(c.get_c())); REQUIRE_THAT(distance(a, sg(a, c, "1_554"_symop)), Catch::Matchers::WithinRel(static_cast<float>(c.get_c()), 0.01f));
auto sb2 = sg(b, c, "4_565"_symop); auto sb2 = sg(b, c, "4_565"_symop);
REQUIRE(sb.m_x == sb2.m_x); REQUIRE_THAT(sb.m_x, Catch::Matchers::WithinRel(sb2.m_x, 0.01f));
REQUIRE(sb.m_y == sb2.m_y); REQUIRE_THAT(sb.m_y, Catch::Matchers::WithinRel(sb2.m_y, 0.01f));
REQUIRE(sb.m_z == sb2.m_z); REQUIRE_THAT(sb.m_z, Catch::Matchers::WithinRel(sb2.m_z, 0.01f));
REQUIRE(distance(a, sb2) == 7.42f); REQUIRE_THAT(distance(a, sb2), Catch::Matchers::WithinRel(7.42f, 0.01f));
} }
// -------------------------------------------------------------------- // --------------------------------------------------------------------
...@@ -436,17 +434,17 @@ TEST_CASE("symm_4wvp_1, *utf::tolerance(0.1f)") ...@@ -436,17 +434,17 @@ TEST_CASE("symm_4wvp_1, *utf::tolerance(0.1f)")
auto a = s.get_residue("A", 10, "").get_atom_by_atom_id("O"); auto a = s.get_residue("A", 10, "").get_atom_by_atom_id("O");
auto sp1 = c.symmetry_copy(a.get_location(), "2_565"_symop); auto sp1 = c.symmetry_copy(a.get_location(), "2_565"_symop);
REQUIRE(sp1.m_x == p.m_x); REQUIRE_THAT(sp1.m_x, Catch::Matchers::WithinAbs(p.m_x, 1.0f));
REQUIRE(sp1.m_y == p.m_y); REQUIRE_THAT(sp1.m_y, Catch::Matchers::WithinAbs(p.m_y, 1.0f));
REQUIRE(sp1.m_z == p.m_z); REQUIRE_THAT(sp1.m_z, Catch::Matchers::WithinAbs(p.m_z, 1.0f));
const auto &[d, sp2, so] = c.closest_symmetry_copy(p, a.get_location()); const auto &[d, sp2, so] = c.closest_symmetry_copy(p, a.get_location());
REQUIRE(d < 1); REQUIRE(d < 1);
REQUIRE(sp2.m_x == p.m_x); REQUIRE_THAT(sp2.m_x, Catch::Matchers::WithinAbs(p.m_x, 1.0f));
REQUIRE(sp2.m_y == p.m_y); REQUIRE_THAT(sp2.m_y, Catch::Matchers::WithinAbs(p.m_y, 1.0f));
REQUIRE(sp2.m_z == p.m_z); REQUIRE_THAT(sp2.m_z, Catch::Matchers::WithinAbs(p.m_z, 1.0f));
} }
...@@ -482,17 +480,17 @@ TEST_CASE("symm_2bi3_1, *utf::tolerance(0.1f)") ...@@ -482,17 +480,17 @@ TEST_CASE("symm_2bi3_1, *utf::tolerance(0.1f)")
auto sa1 = c.symmetry_copy(a1.get_location(), cif::sym_op(symm1)); auto sa1 = c.symmetry_copy(a1.get_location(), cif::sym_op(symm1));
auto sa2 = c.symmetry_copy(a2.get_location(), cif::sym_op(symm2)); auto sa2 = c.symmetry_copy(a2.get_location(), cif::sym_op(symm2));
REQUIRE(cif::distance(sa1, sa2) == dist); REQUIRE_THAT(cif::distance(sa1, sa2), Catch::Matchers::WithinAbs(dist, 1.0f));
auto pa1 = a1.get_location(); auto pa1 = a1.get_location();
const auto &[d, p, so] = c.closest_symmetry_copy(pa1, a2.get_location()); const auto &[d, p, so] = c.closest_symmetry_copy(pa1, a2.get_location());
REQUIRE(p.m_x == sa2.m_x); REQUIRE_THAT(p.m_x, Catch::Matchers::WithinAbs(sa2.m_x, 1.0f));
REQUIRE(p.m_y == sa2.m_y); REQUIRE_THAT(p.m_y, Catch::Matchers::WithinAbs(sa2.m_y, 1.0f));
REQUIRE(p.m_z == sa2.m_z); REQUIRE_THAT(p.m_z, Catch::Matchers::WithinAbs(sa2.m_z, 1.0f));
REQUIRE(d == dist); REQUIRE_THAT(d, Catch::Matchers::WithinAbs(dist, 1.0f));
REQUIRE(so.string() == symm2); REQUIRE(so.string() == symm2);
} }
} }
...@@ -532,15 +530,15 @@ TEST_CASE("symm_2bi3_1a, *utf::tolerance(0.1f)") ...@@ -532,15 +530,15 @@ TEST_CASE("symm_2bi3_1a, *utf::tolerance(0.1f)")
auto sa1 = c.symmetry_copy(p1, cif::sym_op(symm1)); auto sa1 = c.symmetry_copy(p1, cif::sym_op(symm1));
auto sa2 = c.symmetry_copy(p2, cif::sym_op(symm2)); auto sa2 = c.symmetry_copy(p2, cif::sym_op(symm2));
REQUIRE(cif::distance(sa1, sa2) == dist); REQUIRE_THAT(cif::distance(sa1, sa2), Catch::Matchers::WithinAbs(dist, 1.0f));
const auto &[d, p, so] = c.closest_symmetry_copy(p1, p2); const auto &[d, p, so] = c.closest_symmetry_copy(p1, p2);
REQUIRE(p.m_x == sa2.m_x); REQUIRE_THAT(p.m_x, Catch::Matchers::WithinAbs(sa2.m_x, 1.0f));
REQUIRE(p.m_y == sa2.m_y); REQUIRE_THAT(p.m_y, Catch::Matchers::WithinAbs(sa2.m_y, 1.0f));
REQUIRE(p.m_z == sa2.m_z); REQUIRE_THAT(p.m_z, Catch::Matchers::WithinAbs(sa2.m_z, 1.0f));
REQUIRE(d == dist); REQUIRE_THAT(d, Catch::Matchers::WithinAbs(dist, 1.0f));
REQUIRE(so.string() == symm2); REQUIRE(so.string() == symm2);
} }
} }
...@@ -563,7 +561,7 @@ TEST_CASE("symm_3bwh_1, *utf::tolerance(0.1f)") ...@@ -563,7 +561,7 @@ TEST_CASE("symm_3bwh_1, *utf::tolerance(0.1f)")
const auto&[ d, p, so ] = c.closest_symmetry_copy(a1.get_location(), a2.get_location()); const auto&[ d, p, so ] = c.closest_symmetry_copy(a1.get_location(), a2.get_location());
REQUIRE(d == distance(a1.get_location(), p)); REQUIRE_THAT(d, Catch::Matchers::WithinAbs(distance(a1.get_location(), p), 1.0f));
} }
} }
} }
...@@ -576,6 +574,6 @@ TEST_CASE("volume_3bwh_1, *utf::tolerance(0.1f)") ...@@ -576,6 +574,6 @@ TEST_CASE("volume_3bwh_1, *utf::tolerance(0.1f)")
cif::crystal c(db); cif::crystal c(db);
REQUIRE(c.get_cell().get_volume() == 741009.625f); REQUIRE_THAT(c.get_cell().get_volume(), Catch::Matchers::WithinRel(741009.625f, 0.01f));
} }
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