From 92e069b19deaf39ea79cadd36b5bce53c18e4988 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 10 Jun 2023 21:36:56 -0400 Subject: [PATCH] add fortran unit tests for lammps_last_thermo --- fortran/lammps.f90 | 8 +- unittest/fortran/test_fortran_get_thermo.f90 | 108 +++++++++++++++++++ unittest/fortran/wrap_get_thermo.cpp | 41 +++++++ 3 files changed, 154 insertions(+), 3 deletions(-) diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index 669e9c700d..ba3997ac8e 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -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 diff --git a/unittest/fortran/test_fortran_get_thermo.f90 b/unittest/fortran/test_fortran_get_thermo.f90 index 7911ab07d5..965e6d58f7 100644 --- a/unittest/fortran/test_fortran_get_thermo.f90 +++ b/unittest/fortran/test_fortran_get_thermo.f90 @@ -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 diff --git a/unittest/fortran/wrap_get_thermo.cpp b/unittest/fortran/wrap_get_thermo.cpp index 71b51609eb..e18697ba9b 100644 --- a/unittest/fortran/wrap_get_thermo.cpp +++ b/unittest/fortran/wrap_get_thermo.cpp @@ -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 #include @@ -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); +};