[go: up one dir, main page]
Menu ▾ ▴

[d23a0d]: / tests / frame.cpp  Maximize  Restore  History

Download this file

99 lines (80 with data), 2.9 kB 

 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
#include <catch.hpp>

#include "chemfiles.hpp"

using namespace chemfiles;



TEST_CASE("Frame class usage", "[Frame]"){

    SECTION("Size"){

        auto frame = Frame(10);

        CHECK(frame.natoms() == 10);

        CHECK(frame.positions().size() == 10);

        // No velocity data yet

        CHECK_FALSE(frame.velocities());



        frame.resize(15);

        CHECK(frame.natoms() == 15);

        CHECK(frame.positions().size() == 15);

        CHECK_FALSE(frame.velocities());



        frame.add_velocities();

        REQUIRE(frame.velocities());

        CHECK(frame.velocities()->size() == 15);



        frame.resize(30);

        CHECK(frame.natoms() == 30);

        CHECK(frame.positions().size() == 30);

        REQUIRE(frame.velocities());

        CHECK(frame.velocities()->size() == 30);



        frame.resize(2);

        CHECK(frame.natoms() == 2);

        CHECK(frame.positions().size() == 2);

        REQUIRE(frame.velocities());

        CHECK(frame.velocities()->size() == 2);

    }



    SECTION("Positions and velocities"){

        auto frame = Frame(15);



        frame.positions()[0] = vector3d(1, 2, 3);

        CHECK(frame.positions()[0] == vector3d(1, 2, 3));



        frame.add_velocities();

        (*frame.velocities())[0] = vector3d(5, 6, 7);

        CHECK((*frame.velocities())[0] == vector3d(5, 6, 7));



        {

            auto positions = frame.positions();

            auto velocities = frame.velocities();

            for (size_t i=0; i<15; i++) {

                positions[i] = vector3d(4.f, 3.4f, 1.f);

                (*velocities)[i] = vector3d(4.f, 3.4f, 1.f);

            }

        }



        auto positions = frame.positions();

        auto velocities = frame.velocities();

        for (size_t i=0; i<10; i++){

            CHECK(positions[i] == vector3d(4.f, 3.4f, 1.f));

            CHECK((*velocities)[i] == vector3d(4.f, 3.4f, 1.f));

        }

    }



    SECTION("Step"){

        auto frame = Frame();

        CHECK(frame.step() == 0);

        frame.set_step(1000);

        CHECK(frame.step() == 1000);

    }



    SECTION("Unit Cell"){

        auto frame = Frame();

        CHECK(frame.cell().type() == UnitCell::INFINITE);

        frame.set_cell(UnitCell(10));

        CHECK(frame.cell().type() == UnitCell::ORTHORHOMBIC);

    }



    SECTION("Topology"){

        auto frame = Trajectory(SRCDIR "/data/xyz/methane.xyz").read();

        frame.guess_topology();



        auto topology = frame.topology();

        for (size_t i=1; i<5; i++){

            CHECK(topology.isbond(0, i));

        }



        CHECK_FALSE(topology.isbond(2, 4));

        CHECK_FALSE(topology.isbond(1, 2));



        CHECK(topology.isangle(1, 0, 2));

        CHECK(topology.isangle(3, 0, 2));

        CHECK(topology.isangle(2, 0, 4));



        CHECK(topology.bonds().size() == 4);



        // Wrong topology size

        frame = Frame(5);

        CHECK_THROWS_AS(frame.set_topology(Topology()), APIError);

    }

}