add fortran unit tests for lammps_last_thermo

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

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

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 <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);
+};