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Implemented vector-style variables in C, Python, and Fortran APIs; unit test and more for Fortran/extract_variable

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This commit is contained in:
Karl Hammond
2022-09-30 16:02:26 -05:00
parent 8ee17edcab
commit 756d24ff9e
7 changed files with 241 additions and 37 deletions
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68
unittest/fortran/wrap_extract_variable.cpp
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@ -9,6 +9,9 @@
#include <cstdlib>
#include <cstdint>
#include <cmath>
#include <chrono>
#include <thread>
#include <cmath>
#include "gtest/gtest.h"
@ -36,10 +39,9 @@ double f_lammps_extract_variable_atomfile(int);
double f_lammps_extract_variable_python();
double f_lammps_extract_variable_timer();
double f_lammps_extract_variable_internal();
double f_lammps_extract_variable_equal_natoms();
double f_lammps_extract_variable_equal_dt();
double f_lammps_extract_variable_vector(int);
double f_lammps_extract_variable_equal();
double f_lammps_extract_variable_atom(int);
double f_lammps_extract_variable_vector(int);
}
class LAMMPS_extract_variable : public ::testing::Test {
@ -196,8 +198,64 @@ TEST_F(LAMMPS_extract_variable, atomfile)
EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(1), 5.2);
EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(2), 1.6);
EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(3), -1.4);
/* lammps_command(lmp, "next atfile");
lammps_command(lmp, "next atfile");
EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(1), -1.1);
EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(2), 0.0);
EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(3), 2.5); */
EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atomfile(3), 2.5);
};
TEST_F(LAMMPS_extract_variable, python)
{
if ( lammps_config_has_package("PYTHON") ) {
f_lammps_setup_extract_variable();
for (int i = 1; i <= 10; i++) {
EXPECT_DOUBLE_EQ(f_lammps_extract_variable_python(),
static_cast<double>(i*i));
lammps_command(lmp, "next lp");
}
}
};
TEST_F(LAMMPS_extract_variable, timer)
{
f_lammps_setup_extract_variable();
double initial_t, final_t;
initial_t = f_lammps_extract_variable_timer();
std::this_thread::sleep_for(std::chrono::milliseconds(100));
lammps_command(lmp,"variable time timer"); // update the time
final_t = f_lammps_extract_variable_timer();
EXPECT_GT(final_t, initial_t + 0.1);
};
TEST_F(LAMMPS_extract_variable, internal)
{
f_lammps_setup_extract_variable();
EXPECT_DOUBLE_EQ(f_lammps_extract_variable_internal(), 4.0);
};
TEST_F(LAMMPS_extract_variable, equal)
{
f_lammps_setup_extract_variable();
int i;
for ( i = 1; i <= 10; i++ ) {
EXPECT_DOUBLE_EQ(f_lammps_extract_variable_equal(),
std::exp(static_cast<double>(i)));
lammps_command(lmp, "next lp");
}
};
TEST_F(LAMMPS_extract_variable, atom)
{
f_lammps_setup_extract_variable();
EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atom(1), 1.5);
EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atom(2), 0.1);
EXPECT_DOUBLE_EQ(f_lammps_extract_variable_atom(3), 0.5);
};
TEST_F(LAMMPS_extract_variable, vector)
{
f_lammps_setup_extract_variable();
EXPECT_DOUBLE_EQ(f_lammps_extract_variable_vector(1), (1+0.2+0.5)/3.0);
EXPECT_DOUBLE_EQ(f_lammps_extract_variable_vector(2), (1+0.1+0.5)/3.0);
EXPECT_DOUBLE_EQ(f_lammps_extract_variable_vector(3), (1.5+0.1+0.5)/3.0);
};