new version of AL spectral solver (seems to work, but still experimental)
new concept of DAMASK for Python: Now using also IO.f90, debug.f90 etc. instead of mimicing their necessary function. This needs DAMASK_python.f90 and DAMASK_python_interface.f90 (At the moment more or less copies of respective spectral files). polished and renamed the scripts for converging ang files renamed voronoi_randomSeeding.py to spectral_randomSeeding.py
This commit is contained in:
Martin Diehl
parent
30d38436c7
commit
c29ae95af7
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@ -0,0 +1,40 @@
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! Copyright 2012 Max-Planck-Institut für Eisenforschung GmbH
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!
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! This file is part of DAMASK,
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! the Düsseldorf Advanced Material Simulation Kit.
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!
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! DAMASK is free software: you can redistribute it and/or modify
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! it under the terms of the GNU General Public License as published by
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! the Free Software Foundation, either version 3 of the License, or
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! (at your option) any later version.
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!
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! DAMASK is distributed in the hope that it will be useful,
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! but WITHOUT ANY WARRANTY; without even the implied warranty of
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! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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! GNU General Public License for more details.
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!
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! You should have received a copy of the GNU General Public License
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! along with DAMASK. If not, see <http://www.gnu.org/licenses/>.
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!
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!##################################################################################################
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!* $Id$
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!##################################################################################################
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!********************************************************************
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! quit subroutine to satisfy IO_error
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!
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!********************************************************************
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subroutine quit(stop_id)
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use prec, only: &
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pInt
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implicit none
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integer(pInt), intent(in) :: stop_id
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if (stop_id == 0_pInt) stop 0 ! normal termination
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if (stop_id <= 9000_pInt) then ! trigger regridding
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write(6,'(i4)') stop_id
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stop 1
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endif
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stop 'abnormal termination of DAMASK_spectral'
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end subroutine
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@ -0,0 +1,392 @@
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! Copyright 2011 Max-Planck-Institut für Eisenforschung GmbH
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!
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! This file is part of DAMASK,
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! the Düsseldorf Advanced Material Simulation Kit.
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!
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! DAMASK is free software: you can redistribute it and/or modify
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! it under the terms of the GNU General Public License as published by
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! the Free Software Foundation, either version 3 of the License, or
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! (at your option) any later version.
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!
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! DAMASK is distributed in the hope that it will be useful,
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! but WITHOUT ANY WARRANTY; without even the implied warranty of
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! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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! GNU General Public License for more details.
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!
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! You should have received a copy of the GNU General Public License
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! along with DAMASK. If not, see <http://www.gnu.org/licenses/>.
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!
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!--------------------------------------------------------------------------------------------------
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!* $Id$
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!--------------------------------------------------------------------------------------------------
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!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
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!> @brief Interfacing between the spectral solver and the material subroutines provided
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!! by DAMASK
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!--------------------------------------------------------------------------------------------------
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module DAMASK_interface
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implicit none
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private
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character(len=64), parameter, public :: FEsolver = 'Spectral' !< Keyword for spectral solver
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character(len=5), parameter, public :: inputFileExtension = '.geom' !< File extension for geometry description
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character(len=4), parameter, public :: logFileExtension = '.log' !< Dummy variable as the spectral solver has no log
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character(len=1024), private :: geometryParameter, & !< Interpretated parameter given at command line
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loadcaseParameter !< Interpretated parameter given at command line
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public :: getSolverWorkingDirectoryName, & !< Interpretated parameter given at command line
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getSolverJobName, &
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getLoadCase, &
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getLoadCaseName, &
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getModelName, &
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DAMASK_interface_init
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private :: rectifyPath, &
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makeRelativePath, &
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getPathSep
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contains
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!--------------------------------------------------------------------------------------------------
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!> @brief initializes the solver by interpreting the command line arguments. Also writes
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!! information on computation on screen
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!--------------------------------------------------------------------------------------------------
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subroutine DAMASK_interface_init
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use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
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use prec, only: pInt
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implicit none
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character(len=1024) :: commandLine, & !< command line call as string
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hostName, & !< name of computer
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userName !< name of user calling the executable
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integer :: i, &
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start ,&
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length
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integer, dimension(8) :: dateAndTime ! type default integer
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call get_command(commandLine)
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call date_and_time(values = dateAndTime)
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do i = 1,len(commandLine) ! remove capitals
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if(64<iachar(commandLine(i:i)) .and. iachar(commandLine(i:i))<91) &
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commandLine(i:i) = achar(iachar(commandLine(i:i))+32)
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enddo
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if(index(commandLine,' -h ',.true.) > 0 .or. index(commandLine,' --help ',.true.) > 0) then ! search for ' -h ' or '--help'
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write(6,'(a)') '$Id$'
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#include "compilation_info.f90"
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write(6,'(a)') '#############################################################'
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write(6,'(a)') 'DAMASK spectral:'
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write(6,'(a)') 'The spectral method boundary value problem solver for'
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write(6,'(a)') 'the Duesseldorf Advanced Material Simulation Kit'
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write(6,'(a)') '#############################################################'
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write(6,'(a)') 'Valid command line switches:'
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write(6,'(a)') ' --geom (-g, --geometry)'
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write(6,'(a)') ' --load (-l, --loadcase)'
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write(6,'(a)') ' --restart (-r)'
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write(6,'(a)') ' --help (-h)'
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write(6,'(a)') ' '
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write(6,'(a)') 'Mandatory Arguments:'
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write(6,'(a)') ' --load PathToLoadFile/NameOfLoadFile.load'
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write(6,'(a)') ' "PathToGeomFile" will be the working directory.'
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write(6,'(a)') ' Make sure the file "material.config" exists in the working'
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write(6,'(a)') ' directory'
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write(6,'(a)') ' For further configuration place "numerics.config"'
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write(6,'(a)') ' and "numerics.config" in that directory.'
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write(6,'(a)') ' '
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write(6,'(a)') ' --geom PathToGeomFile/NameOfGeom.geom'
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write(6,'(a)') ' '
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write(6,'(a)') 'Optional Argument:'
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write(6,'(a)') ' --restart XX'
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write(6,'(a)') ' Reads in total increment No. XX-1 and continous to'
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write(6,'(a)') ' calculate total increment No. XX.'
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write(6,'(a)') ' Attention: Overwrites existing results file '
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write(6,'(a)') ' "NameOfGeom_NameOfLoadFile_spectralOut".'
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write(6,'(a)') ' Works only if the restart information for total increment'
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write(6,'(a)') ' No. XX-1 is available in the working directory.'
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write(6,'(a)') 'Help:'
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write(6,'(a)') ' --help'
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write(6,'(a)') ' Prints this message and exits'
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write(6,'(a)') ' '
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call quit(0_pInt)
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endif
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if (.not.(command_argument_count()==4 .or. command_argument_count()==6)) & ! check for correct number of given arguments (no --help)
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stop 'Wrong Nr. of Arguments. Run DAMASK_spectral.exe --help' ! Could not find valid keyword (position 0 +3). Functions from IO.f90 are not available
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start = index(commandLine,'-g',.true.) + 3 ! search for '-g' and jump to first char of geometry
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if (index(commandLine,'--geom',.true.)>0) then ! if '--geom' is found, use that (contains '-g')
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start = index(commandLine,'--geom',.true.) + 7
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endif
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if (index(commandLine,'--geometry',.true.)>0) then ! again, now searching for --geometry'
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start = index(commandLine,'--geometry',.true.) + 11
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endif
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if(start==3_pInt) then ! Could not find valid keyword (position 0 +3). Functions from IO.f90 are not available
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write(6,'(a)') 'No Geometry specified'
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call quit(9999)
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endif
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length = index(commandLine(start:len(commandLine)),' ',.false.)
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call get_command(commandLine) ! may contain capitals
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geometryParameter = '' ! should be empty
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geometryParameter(1:length)=commandLine(start:start+length)
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do i=1,len(commandLine) ! remove capitals
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if(64<iachar(commandLine(i:i)) .and. iachar(commandLine(i:i))<91) commandLine(i:i)&
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= achar(iachar(commandLine(i:i))+32)
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enddo
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start = index(commandLine,'-l',.true.) + 3 ! search for '-l' and jump forward iby 3 to given name
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if (index(commandLine,'--load',.true.)>0) then ! if '--load' is found, use that (contains '-l')
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start = index(commandLine,'--load',.true.) + 7
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endif
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if (index(commandLine,'--loadcase',.true.)>0) then ! again, now searching for --loadcase'
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start = index(commandLine,'--loadcase',.true.) + 11
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endif
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if(start==3_pInt) then ! Could not find valid keyword (position 0 +3). Functions from IO.f90 are not available
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write(6,'(a)') 'No Loadcase specified'
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call quit(9999)
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endif
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length = index(commandLine(start:len(commandLine)),' ',.false.)
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call get_command(commandLine) ! may contain capitals
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loadcaseParameter = '' ! should be empty
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loadcaseParameter(1:length)=commandLine(start:start+length)
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do i=1,len(commandLine) ! remove capitals
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if(64<iachar(commandLine(i:i)) .and. iachar(commandLine(i:i))<91) commandLine(i:i)&
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= achar(iachar(commandLine(i:i))+32)
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enddo
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start = index(commandLine,'-r',.true.) + 3 ! search for '-r' and jump forward iby 3 to given name
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if (index(commandLine,'--restart',.true.)>0) then ! if '--restart' is found, use that (contains '-l')
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start = index(commandLine,'--restart',.true.) + 7
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endif
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length = index(commandLine(start:len(commandLine)),' ',.false.)
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call get_command(commandLine) ! may contain capitals
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call GET_ENVIRONMENT_VARIABLE('HOST',hostName)
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call GET_ENVIRONMENT_VARIABLE('USER',userName)
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write(6,*)
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write(6,*) '<<<+- DAMASK_spectral_interface init -+>>>'
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write(6,*) '$Id$'
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#include "compilation_info.f90"
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write(6,'(a,2(i2.2,a),i4.4)') ' Date: ',dateAndTime(3),'/',&
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dateAndTime(2),'/',&
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dateAndTime(1)
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write(6,'(a,2(i2.2,a),i2.2)') ' Time: ',dateAndTime(5),':',&
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dateAndTime(6),':',&
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dateAndTime(7)
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write(6,*) 'Host Name: ', trim(hostName)
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write(6,*) 'User Name: ', trim(userName)
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write(6,*) 'Path Separator: ', getPathSep()
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write(6,*) 'Command line call: ', trim(commandLine)
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write(6,*) 'Geometry Parameter: ', trim(geometryParameter)
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write(6,*) 'Loadcase Parameter: ', trim(loadcaseParameter)
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if (start/=3_pInt) write(6,*) 'Restart Parameter: ', trim(commandLine(start:start+length))
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end subroutine DAMASK_interface_init
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!--------------------------------------------------------------------------------------------------
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!> @brief extract working directory from loadcase file possibly based on current working dir
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!--------------------------------------------------------------------------------------------------
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character(len=1024) function getSolverWorkingDirectoryName()
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implicit none
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character(len=1024) :: cwd
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character :: pathSep
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pathSep = getPathSep()
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if (geometryParameter(1:1) == pathSep) then ! absolute path given as command line argument
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getSolverWorkingDirectoryName = geometryParameter(1:scan(geometryParameter,pathSep,back=.true.))
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else
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call getcwd(cwd)
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getSolverWorkingDirectoryName = trim(cwd)//pathSep//geometryParameter(1:scan(geometryParameter,pathSep,back=.true.))
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endif
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getSolverWorkingDirectoryName = rectifyPath(getSolverWorkingDirectoryName)
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end function getSolverWorkingDirectoryName
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!--------------------------------------------------------------------------------------------------
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!> @brief basename of geometry file from command line arguments
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!--------------------------------------------------------------------------------------------------
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character(len=1024) function getSolverJobName()
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implicit none
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getSolverJobName = trim(getModelName())//'_'//trim(getLoadCase())
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end function getSolverJobName
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!--------------------------------------------------------------------------------------------------
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!> @brief basename of geometry file from command line arguments
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!--------------------------------------------------------------------------------------------------
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character(len=1024) function getModelName()
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use prec, only: pInt
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implicit none
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character(len=1024) :: cwd
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integer :: posExt,posSep
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character :: pathSep
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pathSep = getPathSep()
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posExt = scan(geometryParameter,'.',back=.true.)
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posSep = scan(geometryParameter,pathSep,back=.true.)
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if (posExt <= posSep) posExt = len_trim(geometryParameter)+1 ! no extension present
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getModelName = geometryParameter(1:posExt-1_pInt) ! path to geometry file (excl. extension)
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if (scan(getModelName,pathSep) /= 1) then ! relative path given as command line argument
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call getcwd(cwd)
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getModelName = rectifyPath(trim(cwd)//'/'//getModelName)
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else
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getModelName = rectifyPath(getModelName)
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endif
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getModelName = makeRelativePath(getSolverWorkingDirectoryName(),&
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getModelName)
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end function getModelName
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!--------------------------------------------------------------------------------------------------
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!> @brief name of load case file exluding extension
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!--------------------------------------------------------------------------------------------------
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character(len=1024) function getLoadCase()
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implicit none
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integer :: posExt,posSep
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character :: pathSep
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pathSep = getPathSep()
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posExt = scan(loadcaseParameter,'.',back=.true.)
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posSep = scan(loadcaseParameter,pathSep,back=.true.)
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if (posExt <= posSep) posExt = len_trim(loadcaseParameter)+1 ! no extension present
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getLoadCase = loadcaseParameter(posSep+1:posExt-1) ! name of load case file exluding extension
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end function getLoadCase
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!--------------------------------------------------------------------------------------------------
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!> @brief relative path of loadcase from command line arguments
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!--------------------------------------------------------------------------------------------------
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character(len=1024) function getLoadcaseName()
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implicit none
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character(len=1024) :: cwd
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integer :: posExt = 0, posSep
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character :: pathSep
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pathSep = getPathSep()
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getLoadcaseName = loadcaseParameter
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posExt = scan(getLoadcaseName,'.',back=.true.)
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posSep = scan(getLoadcaseName,pathSep,back=.true.)
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if (posExt <= posSep) getLoadcaseName = trim(getLoadcaseName)//('.load') ! no extension present
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if (scan(getLoadcaseName,pathSep) /= 1) then ! relative path given as command line argument
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call getcwd(cwd)
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getLoadcaseName = rectifyPath(trim(cwd)//pathSep//getLoadcaseName)
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else
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getLoadcaseName = rectifyPath(getLoadcaseName)
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endif
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getLoadcaseName = makeRelativePath(getSolverWorkingDirectoryName(),&
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getLoadcaseName)
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end function getLoadcaseName
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!--------------------------------------------------------------------------------------------------
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!> @brief remove ../ and ./ from path
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!--------------------------------------------------------------------------------------------------
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function rectifyPath(path)
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implicit none
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character(len=*) :: path
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character(len=len_trim(path)) :: rectifyPath
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character :: pathSep
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integer :: i,j,k,l !no pInt
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pathSep = getPathSep()
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!remove ./ from path
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l = len_trim(path)
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rectifyPath = path
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do i = l,3,-1
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if ( rectifyPath(i-1:i) == '.'//pathSep .and. rectifyPath(i-2:i-2) /= '.' ) &
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rectifyPath(i-1:l) = rectifyPath(i+1:l)//' '
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enddo
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!remove ../ and corresponding directory from rectifyPath
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l = len_trim(rectifyPath)
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i = index(rectifyPath(i:l),'..'//pathSep)
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j = 0
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do while (i > j)
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j = scan(rectifyPath(1:i-2),pathSep,back=.true.)
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rectifyPath(j+1:l) = rectifyPath(i+3:l)//repeat(' ',2+i-j)
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if (rectifyPath(j+1:j+1) == pathSep) then !search for '//' that appear in case of XXX/../../XXX
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k = len_trim(rectifyPath)
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rectifyPath(j+1:k-1) = rectifyPath(j+2:k)
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rectifyPath(k:k) = ' '
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endif
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i = j+index(rectifyPath(j+1:l),'..'//pathSep)
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enddo
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if(len_trim(rectifyPath) == 0) rectifyPath = pathSep
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end function rectifyPath
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!--------------------------------------------------------------------------------------------------
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!> @brief relative path from absolute a to absolute b
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!--------------------------------------------------------------------------------------------------
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character(len=1024) function makeRelativePath(a,b)
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implicit none
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character (len=*) :: a,b
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character :: pathSep
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integer :: i,posLastCommonSlash,remainingSlashes !no pInt
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pathSep = getPathSep()
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posLastCommonSlash = 0
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remainingSlashes = 0
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do i = 1, min(1024,len_trim(a),len_trim(b))
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if (a(i:i) /= b(i:i)) exit
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if (a(i:i) == pathSep) posLastCommonSlash = i
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enddo
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do i = posLastCommonSlash+1,len_trim(a)
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if (a(i:i) == pathSep) remainingSlashes = remainingSlashes + 1
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enddo
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makeRelativePath = repeat('..'//pathSep,remainingSlashes)//b(posLastCommonSlash+1:len_trim(b))
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end function makeRelativePath
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!--------------------------------------------------------------------------------------------------
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!> @brief counting / and \ in $PATH System variable the character occuring more often is assumed
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!! to be the path separator
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!--------------------------------------------------------------------------------------------------
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character function getPathSep()
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use prec, only: pInt
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||||
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implicit none
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character(len=2048) path
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integer(pInt) :: backslash = 0_pInt, slash = 0_pInt
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integer :: i
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call get_environment_variable('PATH',path)
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do i=1, len(trim(path))
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if (path(i:i)=='/') slash = slash + 1_pInt
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if (path(i:i)=='\') backslash = backslash + 1_pInt
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enddo
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|
||||
if (backslash>slash) then
|
||||
getPathSep = '\'
|
||||
else
|
||||
getPathSep = '/'
|
||||
endif
|
||||
|
||||
end function
|
||||
|
||||
end module
|
||||
|
|
@ -358,7 +358,7 @@ program DAMASK_spectral
|
|||
end select
|
||||
enddo; enddo
|
||||
101 close(myUnit)
|
||||
if (sum(bc(1:N_Loadcases)%incs)>9000_pInt) stop !discuss with Philip, stop code trouble. suggesting warning
|
||||
if (sum(bc(1:N_Loadcases)%incs)>9000_pInt) stop 'to many incs' !discuss with Philip, stop code trouble. suggesting warning
|
||||
|
||||
!-------------------------------------------------------------------------------------------------- ToDo: if temperature at CPFEM is treated properly, move this up immediately after interface init
|
||||
! initialization of all related DAMASK modules (e.g. mesh.f90 reads in geometry)
|
||||
|
|
@ -961,7 +961,7 @@ C_ref = C * wgt
|
|||
write(6,'(a,es11.4)') 'error divergence Real max = ',err_real_div_max
|
||||
endif
|
||||
write(6,'(a,f6.2,a,es11.4,a)') 'error divergence = ', err_div/err_div_tol,&
|
||||
' (',err_div_RMS,' N/m³)'
|
||||
' (',err_div,' N/m³)'
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! to the actual spectral method calculation (mechanical equilibrium)
|
||||
|
|
|
|||
|
|
@ -17,7 +17,7 @@
|
|||
! along with DAMASK. If not, see <http://www.gnu.org/licenses/>.
|
||||
!
|
||||
!##################################################################################################
|
||||
!* $Id: DAMASK_spectral.f90 1321 2012-02-15 18:58:38Z MPIE\u.diehl $
|
||||
!* $Id$
|
||||
!##################################################################################################
|
||||
! Material subroutine for BVP solution using spectral method
|
||||
!
|
||||
|
|
@ -111,7 +111,8 @@ program DAMASK_spectral_AL
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! stress, stiffness and compliance average etc.
|
||||
real(pReal), dimension(3,3) :: P_av, P, F_aim = math_I3, F_aim_lastInc = math_I3,&
|
||||
real(pReal), dimension(3,3) :: P_av = 0.0_pReal, P_star_av = 0.0_pReal, P, &
|
||||
F_aim = math_I3, F_aim_lastInc = math_I3, lambda_av, &
|
||||
mask_stress, mask_defgrad, deltaF, F_star_av, &
|
||||
F_aim_lab ! quantities rotated to other coordinate system
|
||||
real(pReal), dimension(3,3,3,3) :: dPdF, C_inc0, C=0.0_pReal, S_lastInc, C_lastInc ! stiffness and compliance
|
||||
|
|
@ -141,7 +142,7 @@ program DAMASK_spectral_AL
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
! loop variables, convergence etc.
|
||||
real(pReal) :: time = 0.0_pReal, time0 = 0.0_pReal, timeinc = 1.0_pReal, timeinc_old = 0.0_pReal ! elapsed time, begin of interval, time interval
|
||||
real(pReal) :: guessmode, err_stress, err_stress_tol, err_f, err_p, err_crit
|
||||
real(pReal) :: guessmode, err_stress, err_stress_tol, err_f, err_p, err_crit, err_f_point, pstress_av_L2, err_div_rms, err_div
|
||||
real(pReal), dimension(3,3), parameter :: ones = 1.0_pReal, zeroes = 0.0_pReal
|
||||
complex(pReal), dimension(3,3) :: temp33_Complex
|
||||
real(pReal), dimension(3,3) :: temp33_Real
|
||||
|
|
@ -163,8 +164,8 @@ program DAMASK_spectral_AL
|
|||
call DAMASK_interface_init
|
||||
|
||||
print '(a)', ''
|
||||
print '(a)', ' <<<+- DAMASK_spectral init -+>>>'
|
||||
print '(a)', ' $Id: DAMASK_spectral.f90 1321 2012-02-15 18:58:38Z MPIE\u.diehl $'
|
||||
print '(a)', ' <<<+- DAMASK_spectral_AL init -+>>>'
|
||||
print '(a)', ' $Id$'
|
||||
#include "compilation_info.f90"
|
||||
print '(a,a)', ' Working Directory: ',trim(getSolverWorkingDirectoryName())
|
||||
print '(a,a)', ' Solver Job Name: ',trim(getSolverJobName())
|
||||
|
|
@ -344,8 +345,8 @@ program DAMASK_spectral_AL
|
|||
! output of geometry
|
||||
print '(a)', ''
|
||||
print '(a)', '#############################################################'
|
||||
print '(a)', 'DAMASK spectral:'
|
||||
print '(a)', 'The spectral method boundary value problem solver for'
|
||||
print '(a)', 'DAMASK spectral_AL:'
|
||||
print '(a)', 'The AL spectral method boundary value problem solver for'
|
||||
print '(a)', 'the Duesseldorf Advanced Material Simulation Kit'
|
||||
print '(a)', '#############################################################'
|
||||
print '(a,a)', 'geometry file: ',trim(path)//'.geom'
|
||||
|
|
@ -506,9 +507,8 @@ program DAMASK_spectral_AL
|
|||
C = C + dPdF
|
||||
enddo; enddo; enddo
|
||||
C_inc0 = C * wgt ! linear reference material stiffness
|
||||
P_av = 0.0_pReal
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! possible restore deformation gradient from saved state
|
||||
if (restartInc > 1_pInt) then ! using old values from file
|
||||
if (debugRestart) print '(a,i6,a)' , 'Reading values of increment ',&
|
||||
|
|
@ -603,8 +603,7 @@ program DAMASK_spectral_AL
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! coordinates at beginning of inc
|
||||
call deformed_fft(res,geomdim,math_rotate_backward33(F_aim,bc(loadcase)%rotation),& ! calculate current coordinates
|
||||
1.0_pReal,F_real(1:res(1),1:res(2),1:res(3),1:3,1:3),coordinates)
|
||||
!call deformed_fft(res,geomdim,1.0_pReal,F_real(1:res(1),1:res(2),1:res(3),1:3,1:3),coordinates)! calculate current coordinates
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! winding forward of deformation aim in loadcase system
|
||||
|
|
@ -614,6 +613,15 @@ program DAMASK_spectral_AL
|
|||
+ deltaF
|
||||
F_aim_lastInc = temp33_Real
|
||||
F_star_av = F_aim
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! Initialize / Update lambda to useful value
|
||||
temp33_real = math_mul3333xx33(C*wgt, F_aim-F_aim_lastInc)
|
||||
P_av = P_av + temp33_real
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
|
||||
lambda(i,j,k,1:3,1:3) = lambda(i,j,k,1:3,1:3) + temp33_real
|
||||
enddo; enddo; enddo
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! update local deformation gradient
|
||||
deltaF = math_rotate_backward33(deltaF,bc(loadcase)%rotation)
|
||||
|
|
@ -630,11 +638,9 @@ program DAMASK_spectral_AL
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!Initialize pointwise data for AL scheme: ToDo: good choice?
|
||||
F_star(1:res(1),1:res(2),1:res(3),1:3,1:3) = F_real(1:res(1),1:res(2),1:res(3),1:3,1:3)
|
||||
lambda = 0.0_pReal
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! calculate reduced compliance
|
||||
|
||||
if(size_reduced > 0_pInt) then ! calculate compliance in case stress BC is applied
|
||||
C_lastInc = math_rotate_forward3333(C*wgt,bc(loadcase)%rotation) ! calculate stiffness from former inc
|
||||
c_prev99 = math_Plain3333to99(C_lastInc)
|
||||
|
|
@ -677,7 +683,7 @@ program DAMASK_spectral_AL
|
|||
!##################################################################################################
|
||||
! convergence loop (looping over iterations)
|
||||
!##################################################################################################
|
||||
do while((iter < itmax .and. (err_crit > err_div_tol .or. err_stress > err_stress_tol))&
|
||||
do while((iter < itmax .and. (err_div > err_div_tol .or. err_stress > err_stress_tol .or. err_crit > 5.0e-4))&
|
||||
.or. iter < itmin)
|
||||
iter = iter + 1_pInt
|
||||
|
||||
|
|
@ -700,10 +706,8 @@ program DAMASK_spectral_AL
|
|||
err_stress_tol = + huge(1.0_pReal)
|
||||
endif
|
||||
F_aim_lab = math_rotate_backward33(F_aim,bc(loadcase)%rotation)
|
||||
write (*,'(a,/,3(3(es14.7,1x)/))',advance='no') 'F aim =',&
|
||||
write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') 'F aim =',&
|
||||
math_transpose33(F_aim)
|
||||
write (*,'(a,/,3(3(es14.7,1x)/))',advance='no') 'F* =',&
|
||||
math_transpose33(F_star_av)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! doing Fourier transform
|
||||
|
|
@ -717,7 +721,32 @@ program DAMASK_spectral_AL
|
|||
if(res(3)>1_pInt) &
|
||||
lambda_fourier(1:res1_red,1:res(2), res(3)/2_pInt+1_pInt,1:3,1:3)&
|
||||
= cmplx(0.0_pReal,0.0_pReal,pReal)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! calculating RMS divergence criterion in Fourier space
|
||||
pstress_av_L2 = sqrt(maxval(math_eigenvalues33(math_mul33x33(lambda_av,& ! L_2 norm of average stress (http://mathworld.wolfram.com/SpectralNorm.html)
|
||||
math_transpose33(lambda_av)))))
|
||||
err_div_RMS = 0.0_pReal
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2)
|
||||
do i = 2_pInt, res1_red -1_pInt ! Has somewhere a conj. complex counterpart. Therefore count it twice.
|
||||
err_div_RMS = err_div_RMS &
|
||||
+ 2.0_pReal*(sum (real(math_mul33x3_complex(lambda_fourier(i,j,k,1:3,1:3),& ! (sqrt(real(a)**2 + aimag(a)**2))**2 = real(a)**2 + aimag(a)**2. do not take square root and square again
|
||||
xi(1:3,i,j,k))*TWOPIIMG)**2.0_pReal)& ! --> sum squared L_2 norm of vector
|
||||
+sum(aimag(math_mul33x3_complex(lambda_fourier(i,j,k,1:3,1:3),&
|
||||
xi(1:3,i,j,k))*TWOPIIMG)**2.0_pReal))
|
||||
enddo
|
||||
err_div_RMS = err_div_RMS & ! Those two layers (DC and Nyquist) do not have a conjugate complex counterpart
|
||||
+ sum( real(math_mul33x3_complex(lambda_fourier(1 ,j,k,1:3,1:3),&
|
||||
xi(1:3,1 ,j,k))*TWOPIIMG)**2.0_pReal)&
|
||||
+ sum(aimag(math_mul33x3_complex(lambda_fourier(1 ,j,k,1:3,1:3),&
|
||||
xi(1:3,1 ,j,k))*TWOPIIMG)**2.0_pReal)&
|
||||
+ sum( real(math_mul33x3_complex(lambda_fourier(res1_red,j,k,1:3,1:3),&
|
||||
xi(1:3,res1_red,j,k))*TWOPIIMG)**2.0_pReal)&
|
||||
+ sum(aimag(math_mul33x3_complex(lambda_fourier(res1_red,j,k,1:3,1:3),&
|
||||
xi(1:3,res1_red,j,k))*TWOPIIMG)**2.0_pReal)
|
||||
enddo; enddo
|
||||
|
||||
err_div_RMS = sqrt(err_div_RMS)*wgt
|
||||
err_div = err_div_RMS/pstress_av_L2
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! using gamma operator to update F
|
||||
if(memory_efficient) then ! memory saving version, on-the-fly calculation of gamma_hat
|
||||
|
|
@ -745,36 +774,31 @@ program DAMASK_spectral_AL
|
|||
enddo; enddo; enddo
|
||||
endif
|
||||
F_fourier(1,1,1,1:3,1:3) = cmplx((F_aim_lab - F_star_av)*real(Npoints,pReal),0.0_pReal,pReal)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! doing inverse Fourier transform
|
||||
call fftw_execute_dft_c2r(plan_correction,F_fourier,F_real) ! back transform of fluct deformation gradient
|
||||
! do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
|
||||
! write (*,'(a,/,3(3(es14.7,1x)/))',advance='no') 'delta F real =',&
|
||||
! math_transpose33(F_real(i,j,k,1:3,1:3)*wgt)
|
||||
! enddo; enddo; enddo
|
||||
|
||||
F_real(1:res(1),1:res(2),1:res(3),1:3,1:3) = F_real(1:res(1),1:res(2),1:res(3),1:3,1:3) * wgt + &
|
||||
F_star(1:res(1),1:res(2),1:res(3),1:3,1:3)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!
|
||||
print '(a)', '... update stress field P(F*) .....................................'
|
||||
print '(a)', '... update stress field P(F*) and update F* and λ..........................'
|
||||
ielem = 0_pInt
|
||||
temp33_Real = 0.0_pReal
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
|
||||
ielem = ielem + 1_pInt
|
||||
call CPFEM_general(3_pInt,& ! collect cycle
|
||||
coordinates(i,j,k,1:3), F_lastInc(i,j,k,1:3,1:3),&
|
||||
F_star(i,j,k,1:3,1:3),temperature(i,j,k),timeinc,ielem,1_pInt,&
|
||||
sigma,dsde, P, dPdF)
|
||||
temp33_Real = temp33_Real + F_real(i,j,k,1:3,1:3)
|
||||
enddo; enddo; enddo
|
||||
|
||||
write (*,'(a,/,3(3(es14.7,1x)/))',advance='no') 'F =',&
|
||||
math_transpose33(temp33_Real*wgt)
|
||||
|
||||
ielem = 0_pInt
|
||||
err_f = 0.0_pReal
|
||||
err_f_point = 0.0_pReal
|
||||
F_star_av = 0.0_pReal
|
||||
P_star_av = 0.0_pReal
|
||||
lambda_av = 0.0_pReal
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
|
||||
ielem = ielem + 1_pInt
|
||||
call CPFEM_general(CPFEM_mode,&
|
||||
|
|
@ -782,57 +806,72 @@ program DAMASK_spectral_AL
|
|||
F_star(i,j,k,1:3,1:3),temperature(i,j,k),timeinc,ielem,1_pInt,&
|
||||
sigma,dsde, P,dPdF)
|
||||
CPFEM_mode = 2_pInt ! winding forward
|
||||
|
||||
if (iter == 1_pInt) lambda(i,j,k,1:3,1:3) = P
|
||||
temp33_Real = lambda(i,j,k,1:3,1:3) - P &
|
||||
+ math_mul3333xx33(C_inc0,F_real(i,j,k,1:3,1:3)- F_star(i,j,k,1:3,1:3))
|
||||
! write (*,'(a,/,3(3(es14.7,1x)/))',advance='no') 'F - F* =',&
|
||||
! math_transpose33(F_real(i,j,k,1:3,1:3)- F_star(i,j,k,1:3,1:3))
|
||||
|
||||
F_star(i,j,k,1:3,1:3) = F_star(i,j,k,1:3,1:3) + &
|
||||
math_mul3333xx33(math_invSym3333(C_inc0 + dPdF), temp33_Real)
|
||||
lambda(i,j,k,1:3,1:3) = lambda(i,j,k,1:3,1:3) + math_mul3333xx33(C_inc0,F_real(i,j,k,1:3,1:3) &
|
||||
- F_star(i,j,k,1:3,1:3))
|
||||
F_star_av = F_star_av + F_star(i,j,k,1:3,1:3)
|
||||
lambda_av = lambda_av + lambda(i,j,k,1:3,1:3)
|
||||
P_star_av = P_star_av + P
|
||||
temp33_real = F_star(i,j,k,1:3,1:3) - F_real(i,j,k,1:3,1:3)
|
||||
err_f_point = max(err_f_point, maxval(temp33_real))
|
||||
err_f = max(err_f, sqrt(math_mul33xx33(temp33_real,temp33_real)))
|
||||
enddo; enddo; enddo
|
||||
|
||||
F_star_av = F_star_av *wgt
|
||||
write (*,'(a,/,3(3(es14.7,1x)/))',advance='no') 'F* =',&
|
||||
math_transpose33(F_star_av)
|
||||
|
||||
print '(a)', '... update stress field P(F) .....................................'
|
||||
ielem = 0_pInt
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
|
||||
ielem = ielem + 1_pInt
|
||||
call CPFEM_general(3_pInt,& ! collect cycle
|
||||
coordinates(i,j,k,1:3), F_lastInc(i,j,k,1:3,1:3),&
|
||||
F_real(i,j,k,1:3,1:3),temperature(i,j,k),timeinc,ielem,1_pInt,&
|
||||
sigma,dsde,P,dPdF)
|
||||
enddo; enddo; enddo
|
||||
|
||||
ielem = 0_pInt
|
||||
err_p = 0.0_pReal
|
||||
P_av =0.0_pReal
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
|
||||
ielem = ielem + 1_pInt
|
||||
call CPFEM_general(2_pInt,&
|
||||
coordinates(i,j,k,1:3),F_lastInc(i,j,k,1:3,1:3), &
|
||||
F_real(i,j,k,1:3,1:3),temperature(i,j,k),timeinc,ielem,1_pInt,&
|
||||
sigma,dsde,P,dPdF)
|
||||
P_av = P_av + P
|
||||
|
||||
temp33_real = lambda(i,j,k,1:3,1:3) - P
|
||||
err_p = max(err_p, sqrt(math_mul33xx33(temp33_real,temp33_real)))
|
||||
enddo; enddo; enddo
|
||||
|
||||
P_av = math_rotate_forward33(P_av * wgt,bc(loadcase)%rotation)
|
||||
write (*,'(a,/,3(3(es14.7,1x)/))',advance='no') 'P(F) =',&
|
||||
math_transpose33(P_av)/1.e6_pReal
|
||||
|
||||
F_star_av = F_star_av *wgt
|
||||
write (*,'(a,/,3(3(f12.7,1x)/))',advance='no') 'F* =',&
|
||||
math_transpose33(F_star_av)
|
||||
P_star_av = P_star_av *wgt
|
||||
write (*,'(a,/,3(3(es14.7,1x)/))',advance='no') 'P(F*) / GPa =',&
|
||||
math_transpose33(P_star_av) /1.e6_pReal
|
||||
lambda_av = lambda_av *wgt
|
||||
write (*,'(a,/,3(3(es14.7,1x)/))',advance='no') 'λ / GPa =',&
|
||||
math_transpose33(lambda_av) /1.e6_pReal
|
||||
! print '(a)', '... update stress field P(F) .....................................'
|
||||
! ielem = 0_pInt
|
||||
! do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
|
||||
! ielem = ielem + 1_pInt
|
||||
! call CPFEM_general(3_pInt,& ! collect cycle
|
||||
! coordinates(i,j,k,1:3), F_lastInc(i,j,k,1:3,1:3),&
|
||||
! F_real(i,j,k,1:3,1:3),temperature(i,j,k),timeinc,ielem,1_pInt,&
|
||||
! sigma,dsde,P,dPdF)
|
||||
! enddo; enddo; enddo
|
||||
|
||||
! ielem = 0_pInt
|
||||
! err_p = 0.0_pReal
|
||||
! P_av =0.0_pReal
|
||||
! do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
|
||||
! ielem = ielem + 1_pInt
|
||||
! call CPFEM_general(2_pInt,&
|
||||
! coordinates(i,j,k,1:3),F_lastInc(i,j,k,1:3,1:3), &
|
||||
! F_real(i,j,k,1:3,1:3),temperature(i,j,k),timeinc,ielem,1_pInt,&
|
||||
! sigma,dsde,P,dPdF)
|
||||
! P_av = P_av + P
|
||||
! temp33_real = lambda(i,j,k,1:3,1:3) - P
|
||||
! err_p = max(err_p, sqrt(math_mul33xx33(temp33_real,temp33_real)))
|
||||
! enddo; enddo; enddo
|
||||
|
||||
! P_av = math_rotate_forward33(P_av * wgt,bc(loadcase)%rotation)
|
||||
! write (*,'(a,/,3(3(es14.7,1x)/))',advance='no') 'P(F) / GPa =',&
|
||||
! math_transpose33(P_av)/1.e6_pReal
|
||||
! write (*,'(a,/,3(3(es14.7,1x)/))',advance='no') 'P(F*) - P(F) =',&
|
||||
! math_transpose33(P_star_av - P_av)
|
||||
P_av = lambda_av
|
||||
|
||||
err_f = err_f/sqrt(math_mul33xx33(F_star_av,F_star_av))
|
||||
err_p = err_p/sqrt(math_mul33xx33(P_av,P_av))
|
||||
write(6,'(a,es14.7,1x)') 'error f', err_f
|
||||
write(6,'(a,es14.7,1x)') 'error p', err_p
|
||||
write(6,'(a,es14.7,1x)') 'error F', err_f
|
||||
write(6,'(a,es14.7,1x)') 'max abs err F', err_f_point
|
||||
write(6,'(a,es14.7,1x)') 'error P', err_p
|
||||
write(6,'(a,es11.4)') 'error divergence FT RMS = ',err_div_RMS
|
||||
write(6,'(a,es11.4)') 'error div = ',err_div
|
||||
write(6,'(a,es11.4)') 'error stress = ',err_stress/err_stress_tol
|
||||
|
||||
err_crit = max(err_p, err_f)
|
||||
|
||||
|
|
@ -883,11 +922,16 @@ end program DAMASK_spectral_AL
|
|||
!
|
||||
!********************************************************************
|
||||
subroutine quit(stop_id)
|
||||
use prec
|
||||
use prec, only: &
|
||||
pInt
|
||||
|
||||
implicit none
|
||||
|
||||
integer(pInt), intent(in) :: stop_id
|
||||
|
||||
! if (stop_id == 0_pInt) stop 0_pInt ! normal termination
|
||||
stop 'abnormal termination of DAMASK_spectral'
|
||||
if (stop_id == 0_pInt) stop 0 ! normal termination
|
||||
if (stop_id <= 9000_pInt) then ! trigger regridding
|
||||
write(6,'(i4)') stop_id
|
||||
stop 1
|
||||
endif
|
||||
stop 'abnormal termination of DAMASK_spectral'
|
||||
end subroutine
|
||||
|
|
|
|||
142
code/math.f90
142
code/math.f90
|
|
@ -35,63 +35,70 @@ module math
|
|||
complex(pReal), parameter, public :: TWOPIIMG = (0.0_pReal,2.0_pReal)* pi
|
||||
|
||||
! *** 3x3 Identity ***
|
||||
real(pReal), dimension(3,3), parameter, public :: math_I3 = &
|
||||
reshape( (/ &
|
||||
1.0_pReal,0.0_pReal,0.0_pReal, &
|
||||
0.0_pReal,1.0_pReal,0.0_pReal, &
|
||||
0.0_pReal,0.0_pReal,1.0_pReal /),(/3,3/))
|
||||
real(pReal), dimension(3,3), parameter, public :: &
|
||||
math_I3 = reshape([&
|
||||
1.0_pReal,0.0_pReal,0.0_pReal, &
|
||||
0.0_pReal,1.0_pReal,0.0_pReal, &
|
||||
0.0_pReal,0.0_pReal,1.0_pReal &
|
||||
],[3,3])
|
||||
|
||||
! *** Mandel notation ***
|
||||
integer(pInt), dimension (2,6), parameter :: mapMandel = &
|
||||
reshape((/&
|
||||
1_pInt,1_pInt, &
|
||||
2_pInt,2_pInt, &
|
||||
3_pInt,3_pInt, &
|
||||
1_pInt,2_pInt, &
|
||||
2_pInt,3_pInt, &
|
||||
1_pInt,3_pInt &
|
||||
/),(/2,6/))
|
||||
integer(pInt), dimension (2,6), parameter, private :: &
|
||||
mapMandel = reshape([&
|
||||
1_pInt,1_pInt, &
|
||||
2_pInt,2_pInt, &
|
||||
3_pInt,3_pInt, &
|
||||
1_pInt,2_pInt, &
|
||||
2_pInt,3_pInt, &
|
||||
1_pInt,3_pInt &
|
||||
],[2,6])
|
||||
|
||||
real(pReal), dimension(6), parameter :: nrmMandel = &
|
||||
(/1.0_pReal,1.0_pReal,1.0_pReal, 1.414213562373095_pReal, 1.414213562373095_pReal, 1.414213562373095_pReal/)
|
||||
real(pReal), dimension(6), parameter :: invnrmMandel = &
|
||||
(/1.0_pReal,1.0_pReal,1.0_pReal,0.7071067811865476_pReal,0.7071067811865476_pReal,0.7071067811865476_pReal/)
|
||||
real(pReal), dimension(6), parameter, private :: &
|
||||
nrmMandel = [&
|
||||
1.0_pReal, 1.0_pReal, 1.0_pReal,&
|
||||
1.414213562373095_pReal, 1.414213562373095_pReal, 1.414213562373095_pReal]
|
||||
|
||||
real(pReal), dimension(6), parameter , public :: &
|
||||
invnrmMandel = [&
|
||||
1.0_pReal, 1.0_pReal, 1.0_pReal,&
|
||||
0.7071067811865476_pReal, 0.7071067811865476_pReal, 0.7071067811865476_pReal]
|
||||
|
||||
! *** Voigt notation ***
|
||||
integer(pInt), dimension (2,6), parameter :: mapVoigt = &
|
||||
reshape((/&
|
||||
1_pInt,1_pInt, &
|
||||
2_pInt,2_pInt, &
|
||||
3_pInt,3_pInt, &
|
||||
2_pInt,3_pInt, &
|
||||
1_pInt,3_pInt, &
|
||||
1_pInt,2_pInt &
|
||||
/),(/2,6/))
|
||||
integer(pInt), dimension (2,6), parameter, private :: &
|
||||
mapVoigt = reshape([&
|
||||
1_pInt,1_pInt, &
|
||||
2_pInt,2_pInt, &
|
||||
3_pInt,3_pInt, &
|
||||
2_pInt,3_pInt, &
|
||||
1_pInt,3_pInt, &
|
||||
1_pInt,2_pInt &
|
||||
],[2,6])
|
||||
|
||||
real(pReal), dimension(6), parameter :: nrmVoigt = &
|
||||
(/1.0_pReal,1.0_pReal,1.0_pReal, 1.0_pReal, 1.0_pReal, 1.0_pReal/)
|
||||
real(pReal), dimension(6), parameter :: invnrmVoigt = &
|
||||
(/1.0_pReal,1.0_pReal,1.0_pReal, 1.0_pReal, 1.0_pReal, 1.0_pReal/)
|
||||
real(pReal), dimension(6), parameter, private :: &
|
||||
nrmVoigt = 1.0_pReal, &
|
||||
invnrmVoigt = 1.0_pReal
|
||||
|
||||
! *** Plain notation ***
|
||||
integer(pInt), dimension (2,9), parameter :: mapPlain = &
|
||||
reshape((/&
|
||||
1_pInt,1_pInt, &
|
||||
1_pInt,2_pInt, &
|
||||
1_pInt,3_pInt, &
|
||||
2_pInt,1_pInt, &
|
||||
2_pInt,2_pInt, &
|
||||
2_pInt,3_pInt, &
|
||||
3_pInt,1_pInt, &
|
||||
3_pInt,2_pInt, &
|
||||
3_pInt,3_pInt &
|
||||
/),(/2,9/))
|
||||
integer(pInt), dimension (2,9), parameter, private :: &
|
||||
mapPlain = reshape([&
|
||||
1_pInt,1_pInt, &
|
||||
1_pInt,2_pInt, &
|
||||
1_pInt,3_pInt, &
|
||||
2_pInt,1_pInt, &
|
||||
2_pInt,2_pInt, &
|
||||
2_pInt,3_pInt, &
|
||||
3_pInt,1_pInt, &
|
||||
3_pInt,2_pInt, &
|
||||
3_pInt,3_pInt &
|
||||
],[2,9])
|
||||
|
||||
! Symmetry operations as quaternions
|
||||
! 24 for cubic, 12 for hexagonal = 36
|
||||
integer(pInt), dimension(2), parameter :: math_NsymOperations = (/24_pInt,12_pInt/)
|
||||
real(pReal), dimension(4,36), parameter :: math_symOperations = &
|
||||
reshape((/&
|
||||
integer(pInt), dimension(2), parameter, private :: &
|
||||
math_NsymOperations = [24_pInt,12_pInt]
|
||||
|
||||
real(pReal), dimension(4,36), parameter, private :: &
|
||||
math_symOperations = reshape([&
|
||||
1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal, & ! cubic symmetry operations
|
||||
0.0_pReal, 0.0_pReal, 0.7071067811865476_pReal, 0.7071067811865476_pReal, & ! 2-fold symmetry
|
||||
0.0_pReal, 0.7071067811865476_pReal, 0.0_pReal, 0.7071067811865476_pReal, &
|
||||
|
|
@ -128,12 +135,20 @@ real(pReal), dimension(4,36), parameter :: math_symOperations = &
|
|||
0.5_pReal, 0.0_pReal, 0.0_pReal, 0.866025403784439_pReal, &
|
||||
-0.5_pReal, 0.0_pReal, 0.0_pReal, 0.866025403784439_pReal, &
|
||||
0.0_pReal, 0.0_pReal, 0.0_pReal, 1.0_pReal &
|
||||
/),(/4,36/))
|
||||
],[4,36])
|
||||
|
||||
include 'fftw3.f03'
|
||||
|
||||
public :: math_init, &
|
||||
math_range
|
||||
qsort, &
|
||||
math_range, &
|
||||
math_identity2nd, &
|
||||
math_civita
|
||||
|
||||
private :: math_partition, &
|
||||
math_delta, &
|
||||
Gauss
|
||||
|
||||
contains
|
||||
|
||||
!**************************************************************************
|
||||
|
|
@ -308,7 +323,6 @@ end function math_partition
|
|||
pure function math_range(N)
|
||||
|
||||
implicit none
|
||||
|
||||
integer(pInt), intent(in) :: N
|
||||
integer(pInt) :: i
|
||||
integer(pInt), dimension(N) :: math_range
|
||||
|
|
@ -324,7 +338,6 @@ end function math_range
|
|||
pure function math_identity2nd(dimen)
|
||||
|
||||
implicit none
|
||||
|
||||
integer(pInt), intent(in) :: dimen
|
||||
integer(pInt) :: i
|
||||
real(pReal), dimension(dimen,dimen) :: math_identity2nd
|
||||
|
|
@ -344,7 +357,6 @@ end function math_identity2nd
|
|||
pure function math_civita(i,j,k)
|
||||
|
||||
implicit none
|
||||
|
||||
integer(pInt), intent(in) :: i,j,k
|
||||
real(pReal) math_civita
|
||||
|
||||
|
|
@ -367,7 +379,6 @@ end function math_civita
|
|||
pure function math_delta(i,j)
|
||||
|
||||
implicit none
|
||||
|
||||
integer(pInt), intent (in) :: i,j
|
||||
real(pReal) :: math_delta
|
||||
|
||||
|
|
@ -383,7 +394,6 @@ end function math_delta
|
|||
pure function math_identity4th(dimen)
|
||||
|
||||
implicit none
|
||||
|
||||
integer(pInt), intent(in) :: dimen
|
||||
integer(pInt) :: i,j,k,l
|
||||
real(pReal), dimension(dimen,dimen,dimen,dimen) :: math_identity4th
|
||||
|
|
@ -400,7 +410,6 @@ end function math_identity4th
|
|||
pure function math_vectorproduct(A,B)
|
||||
|
||||
implicit none
|
||||
|
||||
real(pReal), dimension(3), intent(in) :: A,B
|
||||
real(pReal), dimension(3) :: math_vectorproduct
|
||||
|
||||
|
|
@ -505,7 +514,6 @@ end function math_mul3333xx33
|
|||
pure function math_mul3333xx3333(A,B)
|
||||
|
||||
implicit none
|
||||
|
||||
integer(pInt) :: i,j,k,l
|
||||
real(pReal), dimension(3,3,3,3), intent(in) :: A
|
||||
real(pReal), dimension(3,3,3,3), intent(in) :: B
|
||||
|
|
@ -527,7 +535,6 @@ end function math_mul3333xx3333
|
|||
pure function math_mul33x33(A,B)
|
||||
|
||||
implicit none
|
||||
|
||||
integer(pInt) :: i,j
|
||||
real(pReal), dimension(3,3), intent(in) :: A,B
|
||||
real(pReal), dimension(3,3) :: math_mul33x33
|
||||
|
|
@ -544,7 +551,6 @@ end function math_mul33x33
|
|||
pure function math_mul66x66(A,B)
|
||||
|
||||
implicit none
|
||||
|
||||
integer(pInt) :: i,j
|
||||
real(pReal), dimension(6,6), intent(in) :: A,B
|
||||
real(pReal), dimension(6,6) :: math_mul66x66
|
||||
|
|
@ -562,8 +568,8 @@ end function math_mul66x66
|
|||
pure function math_mul99x99(A,B)
|
||||
|
||||
use prec, only: pReal, pInt
|
||||
implicit none
|
||||
|
||||
implicit none
|
||||
integer(pInt) i,j
|
||||
real(pReal), dimension(9,9), intent(in) :: A,B
|
||||
|
||||
|
|
@ -584,7 +590,6 @@ end function math_mul99x99
|
|||
pure function math_mul33x3(A,B)
|
||||
|
||||
implicit none
|
||||
|
||||
integer(pInt) :: i
|
||||
real(pReal), dimension(3,3), intent(in) :: A
|
||||
real(pReal), dimension(3), intent(in) :: B
|
||||
|
|
@ -600,7 +605,6 @@ end function math_mul33x3
|
|||
pure function math_mul33x3_complex(A,B)
|
||||
|
||||
implicit none
|
||||
|
||||
integer(pInt) :: i
|
||||
complex(pReal), dimension(3,3), intent(in) :: A
|
||||
real(pReal), dimension(3), intent(in) :: B
|
||||
|
|
@ -636,7 +640,6 @@ end function math_mul66x6
|
|||
function math_qRnd()
|
||||
|
||||
implicit none
|
||||
|
||||
real(pReal), dimension(4) :: math_qRnd
|
||||
real(pReal), dimension(3) :: rnd
|
||||
|
||||
|
|
@ -655,7 +658,6 @@ end function math_qRnd
|
|||
pure function math_qMul(A,B)
|
||||
|
||||
implicit none
|
||||
|
||||
real(pReal), dimension(4), intent(in) :: A, B
|
||||
real(pReal), dimension(4) :: math_qMul
|
||||
|
||||
|
|
@ -673,7 +675,6 @@ end function math_qMul
|
|||
pure function math_qDot(A,B)
|
||||
|
||||
implicit none
|
||||
|
||||
real(pReal), dimension(4), intent(in) :: A, B
|
||||
real(pReal) :: math_qDot
|
||||
|
||||
|
|
@ -688,7 +689,6 @@ end function math_qDot
|
|||
pure function math_qConj(Q)
|
||||
|
||||
implicit none
|
||||
|
||||
real(pReal), dimension(4), intent(in) :: Q
|
||||
real(pReal), dimension(4) :: math_qConj
|
||||
|
||||
|
|
@ -704,7 +704,6 @@ end function math_qConj
|
|||
pure function math_qNorm(Q)
|
||||
|
||||
implicit none
|
||||
|
||||
real(pReal), dimension(4), intent(in) :: Q
|
||||
real(pReal) :: math_qNorm
|
||||
|
||||
|
|
@ -719,7 +718,6 @@ end function math_qNorm
|
|||
pure function math_qInv(Q)
|
||||
|
||||
implicit none
|
||||
|
||||
real(pReal), dimension(4), intent(in) :: Q
|
||||
real(pReal), dimension(4) :: math_qInv
|
||||
real(pReal) :: squareNorm
|
||||
|
|
@ -739,7 +737,6 @@ end function math_qInv
|
|||
pure function math_qRot(Q,v)
|
||||
|
||||
implicit none
|
||||
|
||||
real(pReal), dimension(4), intent(in) :: Q
|
||||
real(pReal), dimension(3), intent(in) :: v
|
||||
real(pReal), dimension(3) :: math_qRot
|
||||
|
|
@ -767,7 +764,6 @@ end function math_qRot
|
|||
pure function math_transpose33(A)
|
||||
|
||||
implicit none
|
||||
|
||||
real(pReal),dimension(3,3),intent(in) :: A
|
||||
real(pReal),dimension(3,3) :: math_transpose33
|
||||
integer(pInt) :: i,j
|
||||
|
|
@ -3098,7 +3094,7 @@ end subroutine shape_compare
|
|||
!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
|
||||
subroutine mesh_regular_grid(res,geomdim,defgrad_av,centroids,nodes)
|
||||
!+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
|
||||
! Routine to build mesh of (distoreted) cubes for given coordinates (= center of the cubes)
|
||||
! Routine to build mesh of (distorted) cubes for given coordinates (= center of the cubes)
|
||||
!
|
||||
use debug, only: debug_math, &
|
||||
debug_what, &
|
||||
|
|
@ -3316,7 +3312,7 @@ subroutine deformed_fft(res,geomdim,defgrad_av,scaling,defgrad,coords)
|
|||
integer(pInt) :: i, j, k, res1_red
|
||||
integer(pInt), dimension(3) :: k_s
|
||||
real(pReal), dimension(3) :: step, offset_coords, integrator
|
||||
|
||||
|
||||
integrator = geomdim / 2.0_pReal / pi ! see notes where it is used
|
||||
|
||||
if (iand(debug_what(debug_math),debug_levelBasic) /= 0_pInt) then
|
||||
|
|
@ -3336,7 +3332,6 @@ subroutine deformed_fft(res,geomdim,defgrad_av,scaling,defgrad,coords)
|
|||
coords_fftw = fftw_alloc_complex(int(res1_red *res(2)*res(3)*3_pInt,C_SIZE_T)) !C_SIZE_T is of type integer(8)
|
||||
call c_f_pointer(coords_fftw, coords_real, [res(1)+2_pInt,res(2),res(3),3_pInt])
|
||||
call c_f_pointer(coords_fftw, coords_fourier, [res1_red ,res(2),res(3),3_pInt])
|
||||
|
||||
fftw_forth = fftw_plan_many_dft_r2c(3_pInt,(/res(3),res(2) ,res(1)/),9_pInt,& ! dimensions , length in each dimension in reversed order
|
||||
defgrad_real,(/res(3),res(2) ,res(1)+2_pInt/),& ! input data , physical length in each dimension in reversed order
|
||||
1_pInt, res(3)*res(2)*(res(1)+2_pInt),& ! striding , product of physical lenght in the 3 dimensions
|
||||
|
|
@ -3355,7 +3350,7 @@ subroutine deformed_fft(res,geomdim,defgrad_av,scaling,defgrad,coords)
|
|||
enddo; enddo; enddo
|
||||
|
||||
call fftw_execute_dft_r2c(fftw_forth, defgrad_real, defgrad_fourier)
|
||||
|
||||
|
||||
!remove highest frequency in each direction
|
||||
if(res(1)>1_pInt) &
|
||||
defgrad_fourier( res(1)/2_pInt+1_pInt,1:res(2) ,1:res(3) ,&
|
||||
|
|
@ -3368,7 +3363,6 @@ subroutine deformed_fft(res,geomdim,defgrad_av,scaling,defgrad,coords)
|
|||
1:3,1:3) = cmplx(0.0_pReal,0.0_pReal,pReal)
|
||||
|
||||
coords_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
|
||||
|
||||
do k = 1_pInt, res(3)
|
||||
k_s(3) = k-1_pInt
|
||||
if(k > res(3)/2_pInt+1_pInt) k_s(3) = k_s(3)-res(3)
|
||||
|
|
@ -3384,7 +3378,7 @@ subroutine deformed_fft(res,geomdim,defgrad_av,scaling,defgrad,coords)
|
|||
if(k/=1_pInt) coords_fourier(i,j,k,1:3) = coords_fourier(i,j,k,1:3)&
|
||||
+ defgrad_fourier(i,j,k,1:3,3)*cmplx(0.0_pReal,integrator(3)/real(k_s(3),pReal),pReal)
|
||||
enddo; enddo; enddo
|
||||
|
||||
|
||||
call fftw_execute_dft_c2r(fftw_back,coords_fourier,coords_real)
|
||||
coords_real = coords_real/real(res(1)*res(2)*res(3),pReal)
|
||||
|
||||
|
|
|
|||
|
|
@ -0,0 +1,108 @@
|
|||
#!/usr/bin/env python
|
||||
# -*- coding: UTF-8 no BOM -*-
|
||||
|
||||
import string,os,sys
|
||||
from optparse import OptionParser, Option
|
||||
|
||||
# -----------------------------
|
||||
class extendableOption(Option):
|
||||
# -----------------------------
|
||||
# used for definition of new option parser action 'extend', which enables to take multiple option arguments
|
||||
# taken from online tutorial http://docs.python.org/library/optparse.html
|
||||
|
||||
ACTIONS = Option.ACTIONS + ("extend",)
|
||||
STORE_ACTIONS = Option.STORE_ACTIONS + ("extend",)
|
||||
TYPED_ACTIONS = Option.TYPED_ACTIONS + ("extend",)
|
||||
ALWAYS_TYPED_ACTIONS = Option.ALWAYS_TYPED_ACTIONS + ("extend",)
|
||||
|
||||
def take_action(self, action, dest, opt, value, values, parser):
|
||||
if action == "extend":
|
||||
lvalue = value.split(",")
|
||||
values.ensure_value(dest, []).extend(lvalue)
|
||||
else:
|
||||
Option.take_action(self, action, dest, opt, value, values, parser)
|
||||
|
||||
|
||||
# --------------------------------------------------------------------
|
||||
# MAIN
|
||||
# --------------------------------------------------------------------
|
||||
|
||||
parser = OptionParser(option_class=extendableOption, usage='%prog options [file[s]]', description = """
|
||||
Converts ang files (EBSD Data) from hexagonal grid to a pixel grid
|
||||
|
||||
""" + string.replace('$Id$','\n','\\n')
|
||||
)
|
||||
|
||||
parser.add_option('-x', dest='columnX', action='store', type='int', \
|
||||
help='column containing x coordinates [%default]')
|
||||
|
||||
parser.set_defaults(columnX = 3)
|
||||
|
||||
(options,filenames) = parser.parse_args()
|
||||
|
||||
counterX = 0
|
||||
counterY = 0
|
||||
addPoints = -1 # No of doubled points (must be the same for each odd/even line, initializing with -1 make countin easy!)
|
||||
|
||||
# ------------------------------------------ setup file handles ---------------------------------------
|
||||
|
||||
files = []
|
||||
if filenames == []:
|
||||
files.append({'name':'STDIN', 'input':sys.stdin, 'output':sys.stdout})
|
||||
else:
|
||||
for name in filenames:
|
||||
if os.path.exists(name):
|
||||
files.append( {'name':name, 'input':open(name),'output':open(os.path.splitext(name)[0]\
|
||||
+'_cub'+os.path.splitext(name)[1], 'w')})
|
||||
|
||||
# ------------------------------------------ loop over input files ---------------------------------------
|
||||
|
||||
for file in files:
|
||||
print file['name']
|
||||
x = 0
|
||||
for line in file['input']:
|
||||
lineSplit=line.split()
|
||||
|
||||
if lineSplit[0]=='#':
|
||||
if len(lineSplit)>2: # possibly interesting information
|
||||
if line.split()[2]=='SqrGrid':
|
||||
print 'The file is already a square grid file.'
|
||||
sys.exit()
|
||||
if lineSplit[1]=='XSTEP:': stepSizeX = float(lineSplit[2])
|
||||
if lineSplit[1]=='YSTEP:': stepSizeY = float(lineSplit[2])
|
||||
|
||||
if lineSplit[2]=='HexGrid': line='# GRID: SqrGrid\n' # comments are not read by OIM, but still better to be correct
|
||||
if lineSplit[1]=='NCOLS_ODD:':
|
||||
NCols = int(int(lineSplit[2])*stepSizeX/stepSizeY)
|
||||
line='# NCOLS_ODD: %d\n'% NCols
|
||||
if lineSplit[1]=='NCOLS_EVEN:':
|
||||
line='# NCOLS_EVEN: %d\n'% NCols
|
||||
|
||||
file['output'].write(line)
|
||||
else: # finished reading of header
|
||||
xOld = x
|
||||
x = float(lineSplit[options.columnX]) # current (original) x positions
|
||||
|
||||
if x > xOld: # same line, increase X
|
||||
counterX+=1
|
||||
else: # new line, increase in Y, reset X
|
||||
counterY+=1
|
||||
addPoints = -1 # to start at zero
|
||||
counterX=0
|
||||
|
||||
lineFirstPart ='' # split line around x and y coordinate
|
||||
for i in xrange(options.columnX):
|
||||
lineFirstPart =lineFirstPart+' '+lineSplit[i]
|
||||
lineLastPart =''
|
||||
for i in xrange(len(lineSplit)- (options.columnX+2)):
|
||||
lineLastPart =lineLastPart+' '+lineSplit[i+options.columnX+2]
|
||||
|
||||
if counterX+addPoints < NCols:
|
||||
file['output'].write('%s %.6f %.6f %s\n' %(lineFirstPart,(counterX+addPoints)*stepSizeY, # write with new x and y position
|
||||
counterY*stepSizeY,lineLastPart))
|
||||
|
||||
if x - (counterX+addPoints)*stepSizeY > 0.5*stepSizeY and counterX+addPoints+1 < NCols: # double point (interpolation error)
|
||||
|
||||
addPoints+=1
|
||||
file['output'].write('%s %.6f %.6f %s\n' %(lineFirstPart,(counterX+addPoints)*stepSizeY,\
|
||||
counterY*stepSizeY,lineLastPart))
|
||||
|
|
@ -1,84 +0,0 @@
|
|||
#!/usr/bin/env python
|
||||
# -*- coding: UTF-8 no BOM -*-
|
||||
|
||||
import string,os,sys
|
||||
from optparse import OptionParser, OptionGroup, Option, SUPPRESS_HELP
|
||||
|
||||
# -----------------------------
|
||||
class extendedOption(Option):
|
||||
# -----------------------------
|
||||
# used for definition of new option parser action 'extend', which enables to take multiple option arguments
|
||||
# taken from online tutorial http://docs.python.org/library/optparse.html
|
||||
|
||||
ACTIONS = Option.ACTIONS + ("extend",)
|
||||
STORE_ACTIONS = Option.STORE_ACTIONS + ("extend",)
|
||||
TYPED_ACTIONS = Option.TYPED_ACTIONS + ("extend",)
|
||||
ALWAYS_TYPED_ACTIONS = Option.ALWAYS_TYPED_ACTIONS + ("extend",)
|
||||
|
||||
def take_action(self, action, dest, opt, value, values, parser):
|
||||
if action == "extend":
|
||||
lvalue = value.split(",")
|
||||
values.ensure_value(dest, []).extend(lvalue)
|
||||
else:
|
||||
Option.take_action(self, action, dest, opt, value, values, parser)
|
||||
|
||||
parser = OptionParser(option_class=extendedOption, usage='%prog [geomfile[s]]', description = """
|
||||
Converts EBSD Data stored in *.ang files from hex to cub
|
||||
|
||||
""" + string.replace('$Id: spectral_geomCheck.py 1084 2011-11-09 15:37:45Z MPIE\c.zambaldi $','\n','\\n')
|
||||
)
|
||||
|
||||
(options, filenames) = parser.parse_args()
|
||||
|
||||
# ------------------------------------------ setup file handles ---------------------------------------
|
||||
|
||||
columnX = 3 # 0,1,2,3 (python notation!)
|
||||
counterX = 0
|
||||
counterY = 0
|
||||
addPoints = 0
|
||||
|
||||
files = []
|
||||
for name in filenames:
|
||||
if os.path.exists(name):
|
||||
files.append( {'name':name, 'input':open(name),'output':open('cub_'+name, 'w')})
|
||||
|
||||
# ------------------------------------------ loop over input files ---------------------------------------
|
||||
|
||||
for file in files:
|
||||
print file['name']
|
||||
for line in file['input']:
|
||||
if line.split()[0]=='#':
|
||||
if len(line.split())>2: # possibly interesting information
|
||||
if line.split()[2]=='SqrGrid':
|
||||
print 'The file is already a square grid file.'
|
||||
sys.exit()
|
||||
if line.split()[2]=='HexGrid': line='# GRID: SqrGrid\n'
|
||||
if line.split()[1]=='XSTEP:': stepSizeX = float(line.split()[2])
|
||||
if line.split()[1]=='YSTEP:': stepSizeY = float(line.split()[2])
|
||||
if line.split()[1]=='NCOLS_EVEN:': NColsEven = int(line.split()[2])
|
||||
file['output'].write(line)
|
||||
else: # finished reading of header
|
||||
lineSplit=line.split()
|
||||
x = float(lineSplit[columnX])
|
||||
y = float(lineSplit[columnX+1])
|
||||
lineFirstPart =''
|
||||
lineLastPart =''
|
||||
for i in xrange(columnX):
|
||||
lineFirstPart =lineFirstPart+' '+lineSplit[i]
|
||||
for i in xrange(len(lineSplit)- (columnX+2)):
|
||||
lineLastPart =lineLastPart+' '+lineSplit[i+columnX+2]
|
||||
|
||||
file['output'].write(lineFirstPart+' '+\
|
||||
str((counterX+addPoints)*stepSizeY)+' '+str(y)+' '+\
|
||||
lineLastPart+'\n')
|
||||
if x + stepSizeX - (counterX+addPoints+1)*stepSizeY > 0.5*stepSizeY: # double point (interpolation error)
|
||||
addPoints+=1
|
||||
file['output'].write(lineFirstPart+' '+\
|
||||
str((counterX+addPoints)*stepSizeY)+' '+str(y)+' '+\
|
||||
lineLastPart+'\n')
|
||||
|
||||
if(counterX == NColsEven + counterY%2): # new row (odd and even differ by 1)
|
||||
counterY+=1
|
||||
counterX=0
|
||||
addPoints=0
|
||||
counterX+=1
|
||||
|
|
@ -0,0 +1,115 @@
|
|||
#!/usr/bin/env python
|
||||
|
||||
import os,sys,math,string,numpy
|
||||
from optparse import OptionParser, Option
|
||||
|
||||
# -----------------------------
|
||||
class extendableOption(Option):
|
||||
# -----------------------------
|
||||
# used for definition of new option parser action 'extend', which enables to take multiple option arguments
|
||||
# taken from online tutorial http://docs.python.org/library/optparse.html
|
||||
|
||||
ACTIONS = Option.ACTIONS + ("extend",)
|
||||
STORE_ACTIONS = Option.STORE_ACTIONS + ("extend",)
|
||||
TYPED_ACTIONS = Option.TYPED_ACTIONS + ("extend",)
|
||||
ALWAYS_TYPED_ACTIONS = Option.ALWAYS_TYPED_ACTIONS + ("extend",)
|
||||
|
||||
def take_action(self, action, dest, opt, value, values, parser):
|
||||
if action == "extend":
|
||||
lvalue = value.split(",")
|
||||
values.ensure_value(dest, []).extend(lvalue)
|
||||
else:
|
||||
Option.take_action(self, action, dest, opt, value, values, parser)
|
||||
|
||||
|
||||
# --------------------------------------------------------------------
|
||||
# MAIN
|
||||
# --------------------------------------------------------------------
|
||||
|
||||
parser = OptionParser(option_class=extendableOption, usage='%prog options [file[s]]', description = """
|
||||
Converts EBSD data from cubic ang files into description for spectral solver (*.geom + material.config)
|
||||
Can discriminate two phases depending on threshold value
|
||||
|
||||
""" + string.replace('$Id$','\n','\\n')
|
||||
)
|
||||
|
||||
|
||||
parser.add_option('-c','--column', dest='column', type='int', \
|
||||
help='column containgin value to disciminate phase 1 and 2 [%default]')
|
||||
parser.add_option('-t','--threshold', dest='threshold', type='float', \
|
||||
help='threshold to disciminate phases. if (value < treshold) phase = 1')
|
||||
parser.add_option('-l','--long', dest='useNoRange', action='store_true',\
|
||||
help='write number for each point instead of "1 to N" in geom file [%default]')
|
||||
|
||||
parser.set_defaults(column = 1)
|
||||
parser.set_defaults(threshold = sys.maxint)
|
||||
parser.set_defaults(useRange = False)
|
||||
|
||||
(options,filenames) = parser.parse_args()
|
||||
|
||||
# ------------------------------------------ setup file handles ---------------------------------------
|
||||
eulers=numpy.array([0.0,0.0,0.0],'f')
|
||||
geomdim=numpy.array([0.0,0.0,0.0],'f')
|
||||
res=numpy.array([0,0,1],'i')
|
||||
|
||||
files = []
|
||||
if filenames == []:
|
||||
files.append({'name':'STDIN', 'input':sys.stdin, 'material':sys.stdout, 'geom':sys.stdout})
|
||||
else:
|
||||
for name in filenames:
|
||||
if os.path.exists(name):
|
||||
files.append( {'name':name, 'input':open(name),\
|
||||
'material':open(os.path.splitext(name)[0]+'_material.config', 'w'),\
|
||||
'geom':open(os.path.splitext(name)[0]+'.geom', 'w')})
|
||||
|
||||
# ------------------------------------------ loop over input files ---------------------------------------
|
||||
for file in files:
|
||||
point=0
|
||||
if file['name'] != 'STDIN': print file['name']
|
||||
file['material'].write('#---\n<homogenization>\n#---\n'+
|
||||
'\n[SX]\ntype isostrain\nNgrains 1\n\n'+
|
||||
'#---\n<microstructure>\n#---\n\n')
|
||||
tempPart2= '#---\n<texture>\n---\n\n'
|
||||
for line in file['input']:
|
||||
lineSplit=line.split()
|
||||
|
||||
if line[0]=='#':
|
||||
if len(lineSplit)>2:
|
||||
if line.split()[2]=='HexGrid':
|
||||
print 'The file is a hex grid file. Convert it first to sqr grid'
|
||||
sys.exit()
|
||||
if lineSplit[1]=='XSTEP:': stepSizeX = float(lineSplit[2])
|
||||
if lineSplit[1]=='YSTEP:': stepSizeY = float(lineSplit[2])
|
||||
if lineSplit[1]=='NCOLS_ODD:': res[0] = int(lineSplit[2])
|
||||
if lineSplit[1]=='NROWS:': res[1] = int(lineSplit[2])
|
||||
else:
|
||||
point+=1
|
||||
eulers = (float(lineSplit[0])/2.0/math.pi*360.0, \
|
||||
float(lineSplit[1])/2.0/math.pi*360.0, \
|
||||
float(lineSplit[2])/2.0/math.pi*360.0)
|
||||
|
||||
if float(lineSplit[options.column-1])<options.threshold:
|
||||
phase=1
|
||||
else:
|
||||
phase=2
|
||||
|
||||
file['material'].write(\
|
||||
'[Grain%08d]\ncrystallite 1\n(constituent) phase %1d texture %08d fraction 1.0\n' \
|
||||
%(point,phase,point))
|
||||
tempPart2+=\
|
||||
'[Grain%08d]\n(gauss) phi1 %4.2f Phi %4.2f phi2 %4.2f scatter 0.0 fraction 1.0\n'\
|
||||
%(point,eulers[0],eulers[1],eulers[2])
|
||||
geomdim[0] = stepSizeX*res[0]
|
||||
geomdim[1] = stepSizeY*res[1]
|
||||
geomdim[2] = min(stepSizeX,stepSizeY)
|
||||
|
||||
file['material'].write(tempPart2)
|
||||
file['geom'].write(
|
||||
'resolution a %4d b %4d c %1d \ndimension %5.3f y %5.3f z %5.3f\nhomogenization 1\n'\
|
||||
%(res[0],res[1],res[2],geomdim[0],geomdim[1],geomdim[2]))
|
||||
if options.useNoRange:
|
||||
for x in xrange(res[0]*res[1]):
|
||||
file['geom'].write('%08d' %x)
|
||||
else:
|
||||
file['geom'].write('1 to %d\n'%(res[0]*res[1]))
|
||||
|
||||
|
|
@ -39,7 +39,7 @@ mappings = {
|
|||
parser = OptionParser(option_class=extendedOption, usage='%prog options [file[s]]', description = """
|
||||
Offset microstructure index for points which see a microstructure different from themselves within a given (cubic) vicinity,
|
||||
i.e. within the region close to a grain/phase boundary.
|
||||
""" + string.replace('$Id: spectral_geomCheck 994 2011-09-05 13:38:10Z MPIE\p.eisenlohr $','\n','\\n')
|
||||
""" + string.replace('$Id$','\n','\\n')
|
||||
)
|
||||
|
||||
parser.add_option('-f', '--file', dest='filename', type="string", \
|
||||
|
|
@ -50,9 +50,9 @@ if options.compiler not in compilers:
|
|||
f2py_compiler = {
|
||||
'gfortran': 'gnu95 --f90flags="-fno-range-check -xf95-cpp-input -std=f2008"',
|
||||
'gnu95': 'gnu95 --f90flags="-fno-range-check -xf95-cpp-input -std=f2008"',
|
||||
'intel32': 'intel --f90flags="-fpp -stand f03"',
|
||||
'intel': 'intelem --f90flags="-fpp -stand f03"',
|
||||
'ifort': 'intelem --f90flags="-fpp -stand f03"',
|
||||
'intel32': 'intel --f90flags="-fpp -stand f03 -diag-disable 5268"',
|
||||
'intel': 'intelem --f90flags="-fpp -stand f03 -diag-disable 5268"',
|
||||
'ifort': 'intelem --f90flags="-fpp -stand f03 -diag-disable 5268"',
|
||||
}[options.compiler]
|
||||
compiler = {
|
||||
'gfortran': 'gfortran',
|
||||
|
|
@ -85,8 +85,10 @@ bin_link = { \
|
|||
'spectral_geomCrop.py',
|
||||
'spectral_minimalSurface.py',
|
||||
'spectral_vicinityOffset.py',
|
||||
'voronoi_randomSeeding.py',
|
||||
'spectral_ang2geom.py',
|
||||
'spectral_randomSeeding.py',
|
||||
'voronoi_tessellation.exe',
|
||||
'OIMang_hex2cub',
|
||||
],
|
||||
'post' : [
|
||||
'3Dvisualize.py',
|
||||
|
|
@ -128,11 +130,16 @@ execute = { \
|
|||
# It uses the fortran wrapper f2py that is included in the numpy package to construct the
|
||||
# module postprocessingMath.so out of the fortran code postprocessingMath.f90
|
||||
# for the generation of the pyf file:
|
||||
#f2py -m DAMASK -h DAMASK.pyf --overwrite-signature ../../code/math.f90 \
|
||||
# f2py -m DAMASK -h DAMASK.pyf --overwrite-signature ../../code/math.f90 \
|
||||
'f2py %s'%(os.path.join(codeDir,'damask.core.pyf')) +\
|
||||
' -c --fcompiler=%s'%(f2py_compiler) +\
|
||||
' %s'%(os.path.join(codeDir,'core_modules.f90'))+\
|
||||
' %s'%(os.path.join(codeDir,'prec.f90'))+\
|
||||
' %s'%(os.path.join(codeDir,'DAMASK_python_interface.f90'))+\
|
||||
' %s'%(os.path.join(codeDir,'IO.f90'))+\
|
||||
' %s'%(os.path.join(codeDir,'numerics.f90'))+\
|
||||
' %s'%(os.path.join(codeDir,'debug.f90'))+\
|
||||
' %s'%(os.path.join(codeDir,'math.f90'))+\
|
||||
' %s'%(os.path.join(codeDir,'DAMASK_python.f90'))+\
|
||||
' -L%s/lib -lfftw3'%(damaskEnv.pathInfo['fftw'])+\
|
||||
' %s'%lib_lapack,
|
||||
'mv %s `readlink -f %s`' %(os.path.join(codeDir,'core.so'),os.path.join(damaskEnv.relPath('lib/damask'),'core.so')),
|
||||
|
|
|
|||
Loading…
Reference in New Issue