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add fortran unit tests for lammps_last_thermo

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Axel Kohlmeyer 2023-06-10 21:36:56 -04:00
parent 62b388b48f
commit 92e069b19d
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GPG Key ID: D9B44E93BF0C375A
3 changed files with 154 additions and 3 deletions
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8
fortran/lammps.f90
View File

@ -1127,11 +1127,13 @@ CONTAINS
FUNCTION lmp_last_thermo(self,what,index) RESULT(thermo_data)
CLASS(lammps), INTENT(IN), TARGET :: self
CHARACTER(LEN=*), INTENT(IN) :: what
INTEGER(c_int) :: index
INTEGER :: index
INTEGER(c_int) :: idx
TYPE(lammps_data) :: thermo_data, type_data
INTEGER(c_int) :: datatype
TYPE(c_ptr) :: Cname, Cptr
idx = index - 1
! set data type for known cases
SELECT CASE (what)
CASE ('step')
@ -1148,7 +1150,7 @@ CONTAINS
datatype = LAMMPS_STRING
CASE ('data')
Cname = f2c_string('type')
Cptr = lammps_last_thermo(self%handle,Cname,index-1)
Cptr = lammps_last_thermo(self%handle,Cname,idx)
type_data%lammps_instance => self
type_data%datatype = DATA_INT
CALL C_F_POINTER(Cptr, type_data%i32)
@ -1159,7 +1161,7 @@ CONTAINS
END SELECT
Cname = f2c_string(what)
Cptr = lammps_last_thermo(self%handle,Cname,index-1)
Cptr = lammps_last_thermo(self%handle,Cname,idx)
CALL lammps_free(Cname)
thermo_data%lammps_instance => self

108
unittest/fortran/test_fortran_get_thermo.f90
View File

@ -152,3 +152,111 @@ FUNCTION f_lammps_get_thermo_zhi() BIND(C)
f_lammps_get_thermo_zhi = lmp%get_thermo('zhi')
END FUNCTION f_lammps_get_thermo_zhi
SUBROUTINE f_lammps_last_thermo_setup() BIND(C)
USE liblammps
USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input
IMPLICIT NONE
CALL lmp%commands_list(big_input)
CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(pair_input)
CALL lmp%command('thermo 10')
CALL lmp%command('run 15 post no')
END SUBROUTINE f_lammps_last_thermo_setup
FUNCTION f_lammps_last_thermo_step() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_int, c_int64_t
USE liblammps
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int) :: f_lammps_last_thermo_step
INTEGER :: size_bigint
INTEGER(c_int), POINTER :: ival
INTEGER(c_int64_t), POINTER :: bval
size_bigint = lmp%extract_setting('bigint')
IF (size_bigint == 4) THEN
ival = lmp%last_thermo('step',1)
f_lammps_last_thermo_step = INT(ival)
ELSE
bval = lmp%last_thermo('step',1)
f_lammps_last_thermo_step = INT(bval)
END IF
END FUNCTION f_lammps_last_thermo_step
FUNCTION f_lammps_last_thermo_num() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_int
USE liblammps
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int) :: f_lammps_last_thermo_num
INTEGER(c_int), POINTER :: ival
ival = lmp%last_thermo('num',1)
f_lammps_last_thermo_num = ival
END FUNCTION f_lammps_last_thermo_num
FUNCTION f_lammps_last_thermo_type(idx) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_int
USE liblammps
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), VALUE :: idx
INTEGER(c_int) :: f_lammps_last_thermo_type
INTEGER(c_int), POINTER :: ival
ival = lmp%last_thermo('type',idx)
f_lammps_last_thermo_type = ival
END FUNCTION f_lammps_last_thermo_type
FUNCTION f_lammps_last_thermo_string(idx) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_int, c_ptr, c_null_ptr
USE liblammps
USE keepstuff, ONLY : lmp, f2c_string
IMPLICIT NONE
INTEGER(c_int), VALUE :: idx
TYPE(c_ptr) :: f_lammps_last_thermo_string
CHARACTER(LEN=12) :: buffer
buffer = lmp%last_thermo('keyword',idx)
IF (LEN_TRIM(buffer) > 0) THEN
f_lammps_last_thermo_string = f2c_string(buffer)
ELSE
f_lammps_last_thermo_string = c_null_ptr
END IF
END FUNCTION f_lammps_last_thermo_string
FUNCTION f_lammps_last_thermo_int(idx) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_int, c_int64_t
USE liblammps
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), VALUE :: idx
INTEGER(c_int), POINTER :: ival
INTEGER(c_int64_t), POINTER :: bval
INTEGER(c_int) :: f_lammps_last_thermo_int
INTEGER :: size_bigint
size_bigint = lmp%extract_setting('bigint')
IF (size_bigint == 4) THEN
ival = lmp%last_thermo('data',idx)
f_lammps_last_thermo_int = INT(ival)
ELSE
bval = lmp%last_thermo('data',idx)
f_lammps_last_thermo_int = INT(bval)
END IF
END FUNCTION f_lammps_last_thermo_int
FUNCTION f_lammps_last_thermo_double(idx) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_int, c_double
USE liblammps
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), VALUE :: idx
REAL(c_double), POINTER :: dval
REAL(c_double) :: f_lammps_last_thermo_double
dval = lmp%last_thermo('data',idx)
f_lammps_last_thermo_double = dval
END FUNCTION f_lammps_last_thermo_double

41
unittest/fortran/wrap_get_thermo.cpp
View File

@ -1,6 +1,7 @@
// 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>
@ -23,8 +24,18 @@ 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;
@ -65,3 +76,33 @@ TEST_F(LAMMPS_thermo, get_thermo)
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);
EXPECT_STREQ(f_lammps_last_thermo_string(1), "Step");
EXPECT_STREQ(f_lammps_last_thermo_string(2), "Temp");
EXPECT_STREQ(f_lammps_last_thermo_string(3), "E_pair");
EXPECT_STREQ(f_lammps_last_thermo_string(6), "Press");
#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);
};