Merge branch '554-parse-vtk-xml-in-c' into 'development'

Optional C++ XML parser

Closes #554

See merge request damask/DAMASK!1155

Author: MarDiehl

src/CLI.cpp

@@ -11,30 +11,32 @@
 
 #ifdef BOOST
 
-#include "CLI.h"
+#include <cstdlib>
+#include <cstring>
+#include <filesystem>
+#include <stdexcept>
+#include <utility>
+#include <petscversion.h>
 #include <ISO_Fortran_binding.h>
 #include <pwd.h>
 #include <unistd.h>
 #include <array>
+
 #include <boost/asio/ip/host_name.hpp>
 #include <boost/lexical_cast.hpp>
+#include <boost/version.hpp>
+#if BOOST_VERSION >= 108800
+#include <boost/uuid/basic_random_generator.hpp>
+#endif
+#include <boost/system/detail/error_code.hpp>
 #include <boost/program_options/options_description.hpp>
 #include <boost/program_options/parsers.hpp>
 #include <boost/program_options/value_semantic.hpp>
 #include <boost/program_options/variables_map.hpp>
-#include <boost/system/detail/error_code.hpp>
-#include <boost/version.hpp>
-#if BOOST_VERSION >= 108600
-#include <boost/uuid/basic_random_generator.hpp>
-#endif
 #include <boost/uuid/random_generator.hpp>
 #include <boost/uuid/uuid_io.hpp>
-#include <cstdlib>
-#include <cstring>
-#include <filesystem>
-#include <stdexcept>
-#include <utility>
-#include <petscversion.h>
+
+#include "CLI.h"
 
 namespace fs = std::filesystem;
 
@@ -143,7 +145,7 @@ CLI::CLI(std::span<const char*> args, int* worldrank) {
 
   boost::system::error_code ec;
   std::string hostname = boost::asio::ip::host_name(ec);
-  if (ec) std::runtime_error("Boost hostname collection error: " + ec.message());
+  if (ec) std::runtime_error("boost hostname collection error: " + ec.message());
 
   cout << " Host name: " << hostname << std::endl;
   cout << " User name: " << get_username() << std::endl << std::endl;

src/C_interfacing.f90

@@ -0,0 +1,101 @@
+! SPDX-License-Identifier: AGPL-3.0-or-later
+!--------------------------------------------------------------------------------------------------
+!> @author Daniel Otto de Mentock, Max‑Planck‑Institut für Nachhaltige Materialien GmbH
+!> @author Martin Diehl, KU Leuven
+!> @brief  Helpers to interface between C and Fortran strings
+!--------------------------------------------------------------------------------------------------
+module C_interfacing
+  use, intrinsic :: ISO_C_binding
+
+  use prec
+
+  implicit none(type,external)
+  private
+
+  public :: &
+    c_f_string
+#if (defined(__INTEL_COMPILER) && __INTEL_COMPILER_BUILD_DATE < 20240000) \
+ || (defined(__GFORTRAN__) && __GNUC__ < 15) \
+ || defined(__flang__)
+  public :: &
+    f_c_string
+#endif
+
+  interface c_f_string
+    module procedure c_f_string_scalar
+    module procedure c_f_string_array
+  end interface
+
+contains
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Convert C string to Fortran string.
+!> @details: C string is a fixed-size fortran array referencing a NULL terminated c string.
+!            Due to the NULL-termination, C string has one more element than the Fortran string.
+!--------------------------------------------------------------------------------------------------
+pure function c_f_string_scalar(c_string) result(f_string)
+
+  character(kind=C_CHAR,len=*), intent(in) :: c_string
+  character(len=:), allocatable            :: f_string
+
+  integer(pI64) :: i
+
+
+  allocate(character(len=len(c_string,kind=pI64))::f_string)
+  do i=1_pI64,len(f_string,pI64)
+    if (c_string(i:i) /= C_NULL_CHAR) then
+      f_string(i:i)=c_string(i:i)
+    else
+      f_string = f_string(:i-1_pI64)
+      exit
+    end if
+  end do
+
+end function c_f_string_scalar
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Convert C string pointer to Fortran string.
+!> @details: C string is an assumed-size fortran array referencing a NULL terminated c string.
+!--------------------------------------------------------------------------------------------------
+pure function c_f_string_array(c_string) result(f_string)
+
+  character(kind=C_CHAR), intent(in), dimension(*) :: c_string
+  character(len=:), allocatable                    :: f_string
+
+  integer :: n, i
+
+
+  n = 0
+  do
+    if (c_string(n+1) == C_NULL_CHAR) exit
+    n = n + 1
+  end do
+
+  allocate(character(len=n) :: f_string)
+  do i = 1, n
+    f_string(i:i) = c_string(i)
+  end do
+
+end function c_f_string_array
+
+
+#if (defined(__INTEL_COMPILER) && __INTEL_COMPILER_BUILD_DATE < 20240000) \
+ || (defined(__GFORTRAN__) && __GNUC__ < 15) \
+ || defined(__flang__)
+!--------------------------------------------------------------------------------------------------
+!> @brief Fortran 2023 "f_c_string" (without optional argument).
+!> @details: C string is NULL terminated and, hence, longer by one than the Fortran string.
+!--------------------------------------------------------------------------------------------------
+pure function f_c_string(f_string) result(c_string)
+
+  character(len=*), intent(in) :: f_string
+  character(kind=C_CHAR,len=len_trim(f_string,pI64)+1_pI64) :: c_string
+
+
+  c_string = trim(f_string)//C_NULL_CHAR
+
+end function f_c_string
+#endif
+
+
+end module C_interfacing

src/IO.f90

@@ -16,9 +16,7 @@ module IO
   use prec
   use constants
   use misc
-#ifndef MARC_SOURCE
-  use OS
-#endif
+  use C_interfacing
 
   implicit none(type,external)
   private
@@ -601,6 +599,20 @@ subroutine IO_warning(warning_ID, &
 end subroutine IO_warning
 
 
+!--------------------------------------------------------------------------------------------------
+!> @brief C interface to IO_error_new taking a null-terminated C string.
+!--------------------------------------------------------------------------------------------------
+subroutine F_IO_error(error_ID, msg) bind(C, name='F_IO_error')
+
+  integer(C_INT),               intent(in), value :: error_ID
+  character(len=*,kind=C_CHAR), intent(in)        :: msg
+
+
+  call IO_error_new(int(error_ID,pI16), trim(c_f_string(msg)))
+
+end subroutine F_IO_error
+
+
 !--------------------------------------------------------------------------------------------------
 !> @brief Test whether a file descriptor refers to a terminal.
 !> @detail A terminal is neither a file nor a redirected STDOUT/STDERR/STDIN.

src/IO.h

@@ -0,0 +1,15 @@
+#pragma once
+
+#include <string>
+#include <string_view>
+
+extern "C" void F_IO_error(int error_ID, const char* msg);
+
+class IO {
+public:
+  void (*fn)(int error_ID, const char* msg) = &F_IO_error;
+  void error(int error_ID, std::string_view msg) const {
+    const std::string tmp(msg);
+    fn(error_ID, tmp.c_str());
+  }
+};

src/Marc/DAMASK_Marc.f90

@@ -22,13 +22,11 @@
 #endif
 
 #include "../prec.f90"
+#include "../C_interfacing.f90"
 #include "../constants.f90"
 #include "../parallelization.f90"
 #include "../misc.f90"
 #include "../IO.f90"
-#ifdef FYAML
-#include "../OS.f90"
-#endif
 #include "../types.f90"
 #include "../YAML.f90"
 #include "../HDF5_utilities.f90"

src/OS.f90

@@ -8,6 +8,7 @@ module OS
   use, intrinsic :: ISO_fortran_env
 
   use prec
+  use C_interfacing
 
   implicit none(type,external)
   private
@@ -18,16 +19,10 @@ module OS
     OS_setCWD, &
     OS_getCWD, &
     OS_getHostName, &
-    OS_getUserName, &
+    OS_getUserName
 #ifdef OLD_STYLE_C_TO_FORTRAN_STRING
-    free_C, &
+  public :: free_C
 #endif
-#if (defined(__INTEL_COMPILER) && __INTEL_COMPILER_BUILD_DATE < 20240000) \
- || (defined(__GFORTRAN__) && __GNUC__ < 15) \
- || defined(__flang__)
-    f_c_string, &
-#endif
-    c_f_string
 
   interface
 
@@ -100,11 +95,6 @@ end subroutine free_C
 
   end interface
 
-  interface c_f_string
-    module procedure c_f_string_scalar
-    module procedure c_f_string_array
-  end interface
-
 contains
 
 
@@ -214,76 +204,6 @@ function OS_getUserName()
 end function OS_getUserName
 
 
-!--------------------------------------------------------------------------------------------------
-!> @brief Convert C string to Fortran string.
-!> @details: C string is a fixed-size fortran array referencing a NULL terminated c string.
-!            Due to the NULL-termination, C string has one more element than the Fortran string.
-!--------------------------------------------------------------------------------------------------
-pure function c_f_string_scalar(c_string) result(f_string)
-
-  character(kind=C_CHAR,len=*), intent(in) :: c_string
-  character(len=:), allocatable            :: f_string
-
-  integer(pI64) :: i
-
-
-  allocate(character(len=len(c_string,kind=pI64))::f_string)
-  do i=1_pI64,len(f_string,pI64)
-    if (c_string(i:i) /= C_NULL_CHAR) then
-      f_string(i:i)=c_string(i:i)
-    else
-      f_string = f_string(:i-1_pI64)
-      exit
-    end if
-  end do
-
-end function c_f_string_scalar
-
-!--------------------------------------------------------------------------------------------------
-!> @brief Convert C string pointer to Fortran string.
-!> @details: C string is an assumed-size fortran array referencing a NULL terminated c string.
-!--------------------------------------------------------------------------------------------------
-pure function c_f_string_array(c_string) result(f_string)
-
-  character(kind=C_CHAR), intent(in), dimension(*) :: c_string
-  character(len=:), allocatable                    :: f_string
-
-  integer :: n, i
-
-
-  n = 0
-  do
-    if (c_string(n+1) == C_NULL_CHAR) exit
-    n = n + 1
-  end do
-
-  allocate(character(len=n) :: f_string)
-  do i = 1, n
-    f_string(i:i) = c_string(i)
-  end do
-
-end function c_f_string_array
-
-
-#if (defined(__INTEL_COMPILER) && __INTEL_COMPILER_BUILD_DATE < 20240000) \
- || (defined(__GFORTRAN__) && __GNUC__ < 15) \
- || defined(__flang__)
-!--------------------------------------------------------------------------------------------------
-!> @brief Fortran 2023 "f_c_string" (without optional argument).
-!> @details: C string is NULL terminated and, hence, longer by one than the Fortran string.
-!--------------------------------------------------------------------------------------------------
-pure function f_c_string(f_string) result(c_string)
-
-  character(len=*), intent(in) :: f_string
-  character(kind=C_CHAR,len=len_trim(f_string,pI64)+1_pI64) :: c_string
-
-
-  c_string = trim(f_string)//C_NULL_CHAR
-
-end function f_c_string
-#endif
-
-
 !--------------------------------------------------------------------------------------------------
 !> @brief Check correctness of some OS functions.
 !--------------------------------------------------------------------------------------------------
@@ -310,4 +230,3 @@ end subroutine OS_selfTest
 
 
 end module OS
-

src/YAML.f90

@@ -11,7 +11,7 @@ module YAML
   use IO
   use types
 #ifdef FYAML
-  use OS
+  use C_interfacing
 #endif
 
   implicit none(type,external)

src/grid/DAMASK_grid.f90

@@ -22,6 +22,7 @@ program DAMASK_grid
   use IO
   use config
   use math
+  use discretization_grid
   use materialpoint
   use material
   use spectral_utilities
@@ -244,6 +245,7 @@ program DAMASK_grid
   end do
 
   call grid_mechanical_init(num_grid%get_dict('mechanical',defaultVal=emptyDict))
+  call discretization_grid_finalize()
   call config_numerics_deallocate()
 
 !--------------------------------------------------------------------------------------------------
@@ -428,7 +430,6 @@ program DAMASK_grid
 
   end do loadCaseLooping
 
-
 !--------------------------------------------------------------------------------------------------
 ! report summary of whole calculation
   print'(/,1x,a)', '###########################################################################'