File: wrap_fixexternal.cpp

package info (click to toggle)
lammps 20250204%2Bdfsg.1-2
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 474,368 kB
  • sloc: cpp: 1,060,070; python: 27,785; ansic: 8,956; f90: 7,254; sh: 6,044; perl: 4,171; fortran: 2,442; xml: 1,714; makefile: 1,352; objc: 238; lisp: 188; yacc: 58; csh: 16; awk: 14; tcl: 6; javascript: 2
file content (187 lines) | stat: -rw-r--r-- 5,823 bytes parent folder | download
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
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187

// unit tests for gathering and scattering data from a LAMMPS instance through
// the Fortran wrapper

#include "lammps.h"
#include "library.h"
#include <cstdint>
#include <cstdlib>
#include <mpi.h>
#include <string>

#include "gtest/gtest.h"

// prototypes for Fortran reverse wrapper functions
extern "C" {
void *f_lammps_with_args();
void f_lammps_close();
void f_lammps_setup_fix_external_callback();
void f_lammps_setup_fix_external_array();
void f_lammps_set_fix_external_callbacks();
void f_lammps_get_force(int, double *);
void f_lammps_reverse_direction();
void f_lammps_find_forces();
void f_lammps_add_energy();
void f_lammps_set_virial();
double f_lammps_find_peratom_energy(int);
void f_lammps_find_peratom_virial(double[6], int);
void f_lammps_fixexternal_set_vector();
}

using namespace LAMMPS_NS;

class LAMMPS_fixexternal : public ::testing::Test {
protected:
    LAMMPS_NS::LAMMPS *lmp;
    LAMMPS_fixexternal()           = default;
    ~LAMMPS_fixexternal() override = default;

    void SetUp() override
    {
        ::testing::internal::CaptureStdout();
        lmp                = (LAMMPS_NS::LAMMPS *)f_lammps_with_args();
        std::string output = ::testing::internal::GetCapturedStdout();
        EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS (");
    }
    void TearDown() override
    {
        ::testing::internal::CaptureStdout();
        f_lammps_close();
        std::string output = ::testing::internal::GetCapturedStdout();
        EXPECT_STREQ(output.substr(0, 16).c_str(), "Total wall time:");
        lmp = nullptr;
    }
};

TEST_F(LAMMPS_fixexternal, callback)
{
    f_lammps_setup_fix_external_callback();
    f_lammps_set_fix_external_callbacks();
    lammps_command(lmp, "run 0");
    double f[3];
    f_lammps_get_force(1, f);
    EXPECT_DOUBLE_EQ(f[0], 3.0);
    EXPECT_DOUBLE_EQ(f[1], -3.0);
    EXPECT_DOUBLE_EQ(f[2], 3.75);
    f_lammps_get_force(2, f);
    EXPECT_DOUBLE_EQ(f[0], -3.0);
    EXPECT_DOUBLE_EQ(f[1], 3.0);
    EXPECT_DOUBLE_EQ(f[2], -3.75);

    f_lammps_reverse_direction();
    f_lammps_set_fix_external_callbacks();
    lammps_command(lmp, "run 0");
    f_lammps_get_force(1, f);
    EXPECT_DOUBLE_EQ(f[0], -1.0);
    EXPECT_DOUBLE_EQ(f[1], 1.0);
    EXPECT_DOUBLE_EQ(f[2], -1.25);
    f_lammps_get_force(2, f);
    EXPECT_DOUBLE_EQ(f[0], 1.0);
    EXPECT_DOUBLE_EQ(f[1], -1.0);
    EXPECT_DOUBLE_EQ(f[2], 1.25);
};

TEST_F(LAMMPS_fixexternal, array)
{
    f_lammps_setup_fix_external_array();
    double **f;
    f = (double **)lammps_extract_atom(lmp, "f");
    f_lammps_find_forces();
    lammps_command(lmp, "run 0");
    EXPECT_DOUBLE_EQ(f[0][0], 14.0);
    EXPECT_DOUBLE_EQ(f[0][1], -14.0);
    EXPECT_DOUBLE_EQ(f[0][2], 18.0);
    EXPECT_DOUBLE_EQ(f[1][0], 16.0);
    EXPECT_DOUBLE_EQ(f[1][1], -16.0);
    EXPECT_DOUBLE_EQ(f[1][2], 20.0);
};

TEST_F(LAMMPS_fixexternal, energy_global)
{
    f_lammps_setup_fix_external_array();
    double energy;
    f_lammps_add_energy();
    lammps_command(lmp, "run 0");
    energy = lammps_get_thermo(lmp, "etotal");
    EXPECT_DOUBLE_EQ(energy, -20.2);
};

TEST_F(LAMMPS_fixexternal, virial_global)
{
    f_lammps_setup_fix_external_array();
    double virial[6], volume;
    f_lammps_set_virial();
    lammps_command(lmp, "run 0");
    volume    = lammps_get_thermo(lmp, "vol");
    virial[0] = lammps_get_thermo(lmp, "pxx");
    virial[1] = lammps_get_thermo(lmp, "pyy");
    virial[2] = lammps_get_thermo(lmp, "pzz");
    virial[3] = lammps_get_thermo(lmp, "pxy");
    virial[4] = lammps_get_thermo(lmp, "pxz");
    virial[5] = lammps_get_thermo(lmp, "pyz");
    EXPECT_DOUBLE_EQ(virial[0], 1.0 / volume);
    EXPECT_DOUBLE_EQ(virial[1], 2.0 / volume);
    EXPECT_DOUBLE_EQ(virial[2], 2.5 / volume);
    EXPECT_DOUBLE_EQ(virial[3], -1.0 / volume);
    EXPECT_DOUBLE_EQ(virial[4], -2.25 / volume);
    EXPECT_DOUBLE_EQ(virial[5], -3.02 / volume);
};

TEST_F(LAMMPS_fixexternal, energy_peratom)
{
    f_lammps_setup_fix_external_callback();
    f_lammps_set_fix_external_callbacks();
    lammps_command(lmp, "compute peratom all pe/atom");
    double energy;
    lammps_command(lmp, "run 0");
    int nlocal = lammps_extract_setting(lmp, "nlocal");
    for (int i = 1; i <= nlocal; i++) {
        energy = f_lammps_find_peratom_energy(i);
        if (i == 1)
            EXPECT_DOUBLE_EQ(energy, 1.0);
        else
            EXPECT_DOUBLE_EQ(energy, 10.0);
    }
};

TEST_F(LAMMPS_fixexternal, virial_peratom)
{
    f_lammps_setup_fix_external_callback();
    f_lammps_set_fix_external_callbacks();
    lammps_command(lmp, "compute vperatom all stress/atom NULL");
    double virial[6];
    lammps_command(lmp, "run 0");
    int nlocal = lammps_extract_setting(lmp, "nlocal");
    for (int i = 1; i <= nlocal; i++) {
        f_lammps_find_peratom_virial(virial, i);
        if (i == 1) {
            EXPECT_DOUBLE_EQ(virial[0], -1.0);
            EXPECT_DOUBLE_EQ(virial[1], -2.0);
            EXPECT_DOUBLE_EQ(virial[2], 1.0);
            EXPECT_DOUBLE_EQ(virial[3], 2.0);
            EXPECT_DOUBLE_EQ(virial[4], -3.0);
            EXPECT_DOUBLE_EQ(virial[5], 3.0);
        } else {
            EXPECT_DOUBLE_EQ(virial[0], -10.0);
            EXPECT_DOUBLE_EQ(virial[1], -20.0);
            EXPECT_DOUBLE_EQ(virial[2], 10.0);
            EXPECT_DOUBLE_EQ(virial[3], 20.0);
            EXPECT_DOUBLE_EQ(virial[4], -30.0);
            EXPECT_DOUBLE_EQ(virial[5], 30.0);
        }
    }
};

TEST_F(LAMMPS_fixexternal, vector)
{
    f_lammps_setup_fix_external_callback();
    f_lammps_set_fix_external_callbacks();
    f_lammps_fixexternal_set_vector();
    lammps_command(lmp, "run 0");
    double *v;
    for (int i = 0; i < 8; i++) {
        v = (double *)lammps_extract_fix(lmp, "ext2", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, i, 1);
        EXPECT_DOUBLE_EQ(i + 1, *v);
        std::free(v);
    }
};