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
|
// unit tests for getting thermodynamic output from a LAMMPS instance through the Fortran wrapper
#include "lammps.h"
#include "lmptype.h"
#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_get_thermo_setup();
double f_lammps_get_thermo_natoms();
double f_lammps_get_thermo_dt();
double f_lammps_get_thermo_vol();
double f_lammps_get_thermo_lx();
double f_lammps_get_thermo_ly();
double f_lammps_get_thermo_lz();
double f_lammps_get_thermo_xlo();
double f_lammps_get_thermo_xhi();
double f_lammps_get_thermo_ylo();
double f_lammps_get_thermo_yhi();
double f_lammps_get_thermo_zlo();
double f_lammps_get_thermo_zhi();
void f_lammps_last_thermo_setup();
int f_lammps_last_thermo_step();
int f_lammps_last_thermo_num();
int f_lammps_last_thermo_type(int);
const char *f_lammps_last_thermo_string(int);
int f_lammps_last_thermo_int(int);
double f_lammps_last_thermo_double(int);
}
using LAMMPS_NS::multitype;
class LAMMPS_thermo : public ::testing::Test {
protected:
LAMMPS_NS::LAMMPS *lmp;
LAMMPS_thermo() = default;
~LAMMPS_thermo() 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_thermo, get_thermo)
{
EXPECT_DOUBLE_EQ(f_lammps_get_thermo_natoms(), 0.0);
f_lammps_get_thermo_setup();
EXPECT_DOUBLE_EQ(f_lammps_get_thermo_natoms(), 2.0);
EXPECT_DOUBLE_EQ(f_lammps_get_thermo_dt(), 0.005);
EXPECT_DOUBLE_EQ(f_lammps_get_thermo_vol(), 24.0);
EXPECT_DOUBLE_EQ(f_lammps_get_thermo_lx(), 2.0);
EXPECT_DOUBLE_EQ(f_lammps_get_thermo_ly(), 3.0);
EXPECT_DOUBLE_EQ(f_lammps_get_thermo_lz(), 4.0);
EXPECT_DOUBLE_EQ(f_lammps_get_thermo_xlo(), 0.0);
EXPECT_DOUBLE_EQ(f_lammps_get_thermo_xhi(), 2.0);
EXPECT_DOUBLE_EQ(f_lammps_get_thermo_ylo(), 0.0);
EXPECT_DOUBLE_EQ(f_lammps_get_thermo_yhi(), 3.0);
EXPECT_DOUBLE_EQ(f_lammps_get_thermo_zlo(), 0.0);
EXPECT_DOUBLE_EQ(f_lammps_get_thermo_zhi(), 4.0);
};
TEST_F(LAMMPS_thermo, last_thermo)
{
EXPECT_EQ(f_lammps_last_thermo_step(), -1);
EXPECT_EQ(f_lammps_last_thermo_type(1), multitype::LAMMPS_NONE);
EXPECT_EQ(f_lammps_last_thermo_type(2), multitype::LAMMPS_NONE);
f_lammps_last_thermo_setup();
EXPECT_EQ(f_lammps_last_thermo_step(), 15);
EXPECT_EQ(f_lammps_last_thermo_num(), 6);
char *thermostr;
thermostr = (char *)f_lammps_last_thermo_string(1);
EXPECT_STREQ(thermostr, "Step");
free(thermostr);
thermostr = (char *)f_lammps_last_thermo_string(2);
EXPECT_STREQ(thermostr, "Temp");
free(thermostr);
thermostr = (char *)f_lammps_last_thermo_string(3);
EXPECT_STREQ(thermostr, "E_pair");
free(thermostr);
thermostr = (char *)f_lammps_last_thermo_string(6);
EXPECT_STREQ(thermostr, "Press");
free(thermostr);
#if defined(LAMMPS_SMALLSMALL)
EXPECT_EQ(f_lammps_last_thermo_type(1), multitype::LAMMPS_INT);
#else
EXPECT_EQ(f_lammps_last_thermo_type(1), multitype::LAMMPS_INT64);
#endif
EXPECT_EQ(f_lammps_last_thermo_int(1), 15);
EXPECT_EQ(f_lammps_last_thermo_type(2), multitype::LAMMPS_DOUBLE);
EXPECT_EQ(f_lammps_last_thermo_type(3), multitype::LAMMPS_DOUBLE);
EXPECT_EQ(f_lammps_last_thermo_type(4), multitype::LAMMPS_DOUBLE);
EXPECT_EQ(f_lammps_last_thermo_type(5), multitype::LAMMPS_DOUBLE);
EXPECT_EQ(f_lammps_last_thermo_type(6), multitype::LAMMPS_DOUBLE);
EXPECT_DOUBLE_EQ(f_lammps_last_thermo_double(2), 0.0);
EXPECT_DOUBLE_EQ(f_lammps_last_thermo_double(3), -0.13713425198078993);
EXPECT_DOUBLE_EQ(f_lammps_last_thermo_double(4), 0.0);
EXPECT_DOUBLE_EQ(f_lammps_last_thermo_double(5), -0.13713425198078993);
EXPECT_DOUBLE_EQ(f_lammps_last_thermo_double(6), -0.022421073321023492);
};
|
