Merge branch 'development' of magit1.mpie.de:damask/DAMASK into development
This commit is contained in:
Philip Eisenlohr
commit
0c8c4b54aa
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@ -16,3 +16,10 @@ patch -p1 < installation/patch/nameOfPatch
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* **PETSc-3.8** adjusts all includes nad calls to PETSc to the 3.8.x API
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* **PETSc-3.8** adjusts all includes nad calls to PETSc to the 3.8.x API
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This allows to use the current version of PETSc
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This allows to use the current version of PETSc
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## Create patch
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commit your changes
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```bash
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git format-patch PATH_TO_COMPARE --stdout >
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```
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@ -1,198 +0,0 @@
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<?xml version="1.0"?>
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<h5ds>
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||||||
<!--Top level attributes-->
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||||||
<history>
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||||||
<type>attr</type>
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||||||
<h5path>/</h5path>
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<category></category>
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<description>store cmd history</description>
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</history>
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<inc>
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<type>attr</type>
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<h5path>/</h5path>
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<category></category>
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||||||
<description></description>
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</inc>
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||||||
<!--Geometry section-->
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<Vx>
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<type>Scalar</type>
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||||||
<h5path>/Geometry/Vx</h5path>
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<category>Geometry</category>
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<description>Vector along x define the spectral mesh</description>
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</Vx>
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<Vy>
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<type>Scalar</type>
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<h5path>/Geometry/Vy</h5path>
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<category>Geometry</category>
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<description>Vector along y defines the spectral mesh</description>
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</Vy>
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<Vz>
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<type>Scalar</type>
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||||||
<h5path>/Geometry/Vz</h5path>
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<category>Geometry</category>
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||||||
<description>Vector along z defines the spectral mesh</description>
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</Vz>
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||||||
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||||||
<ip>
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<type>Scalar</type>
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||||||
<h5path>/Geometry/ip</h5path>
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||||||
<category>Geometry</category>
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||||||
<description></description>
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</ip>
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||||||
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<node>
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<type>Scalar</type>
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<h5path>/Geometry/node</h5path>
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||||||
<category>Geometry</category>
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||||||
<description></description>
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</node>
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||||||
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<grain>
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<type>Scalar</type>
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||||||
<h5path>/Geometry/grain</h5path>
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||||||
<category>Geometry</category>
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<description></description>
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</grain>
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||||||
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<pos>
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<type>Vector</type>
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<h5path>/Geometry/pos</h5path>
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<category>Geometry</category>
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||||||
<description></description>
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</pos>
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<elem>
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<type>Scalar</type>
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||||||
<h5path>/Geometry/elem</h5path>
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||||||
<category>Geometry</category>
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||||||
<description></description>
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</elem>
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||||||
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||||||
<!--Crystallite section-->
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<phase>
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<type>Scalar</type>
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<h5path>/Crystallite/phase</h5path>
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||||||
<category>Crystallite</category>
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<description></description>
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</phase>
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<texture>
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<type>Scalar</type>
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<h5path>/Crystallite/texture</h5path>
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<category>Crystallite</category>
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<description></description>
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</texture>
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<volume>
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<type>Scalar</type>
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<h5path>/Crystallite/volume</h5path>
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<category>Crystallite</category>
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<description></description>
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</volume>
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<orientation>
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<type>Vector</type>
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||||||
<h5path>/Crystallite/orientation</h5path>
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<category>Crystallite</category>
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<description></description>
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</orientation>
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<eulerangles>
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<type>Vector</type>
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<h5path>/Crystallite/eulerangles</h5path>
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<category>Crystallite</category>
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<description>Bunnge Euler angles in degrees</description>
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</eulerangles>
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<grainrotation>
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<type>Vector</type>
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||||||
<h5path>/Crystallite/grainrotation</h5path>
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<category>Crystallite</category>
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||||||
<description></description>
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</grainrotation>
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<f>
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<type>Tensor</type>
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<h5path>/Crystallite/f</h5path>
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<category>Crystallite</category>
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<description>deformation gradient (F)</description>
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</f>
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<p>
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<type>Tensor</type>
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<h5path>/Crystallite/p</h5path>
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<category>Crystallite</category>
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<description>Pikola Kirkhoff stress</description>
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</p>
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<Cauchy>
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<type>Tensor</type>
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<h5path>/Crystallite/Cauchy</h5path>
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<category>Crystallite</category>
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<description>Cauchy stress tensor</description>
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</Cauchy>
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<lnV>
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<type>Tensor</type>
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<h5path>/Crystallite/lnV</h5path>
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<category>Crystallite</category>
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<description></description>
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</lnV>
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<MisesCauchy>
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<type>Scalar</type>
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<h5path>/Crystallite/MisesCauchy</h5path>
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<category>Crystallite</category>
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<description>von Mises equivalent of Cauchy stress</description>
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</MisesCauchy>
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<MiseslnV>
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<type>Scalar</type>
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<h5path>/Crystallite/MiseslnV</h5path>
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<category>Crystallite</category>
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<description>left von Mises strain</description>
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</MiseslnV>
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<!--Constitutive section-->
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<resistance_slip>
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<type>Vector</type>
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<h5path>/Constitutive/resistance_slip</h5path>
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||||||
<category>Constitutive</category>
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||||||
<description></description>
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</resistance_slip>
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<shearrate_slip>
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<type>Vector</type>
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<h5path>/Constitutive/shearrate_slip</h5path>
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||||||
<category>Constitutive</category>
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||||||
<description></description>
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||||||
</shearrate_slip>
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||||||
<resolvedstress_slip>
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<type>Vector</type>
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||||||
<h5path>/Constitutive/resolvedstress_slip</h5path>
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||||||
<category>Constitutive</category>
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||||||
<description></description>
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||||||
</resolvedstress_slip>
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<totalshear>
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<type>Scalar</type>
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<h5path>/Constitutive/totalshear</h5path>
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<category>Constitutive</category>
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<description></description>
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</totalshear>
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<accumulatedshear_slip>
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<type>Matrix</type>
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<h5path>/Constitutive/accumulatedshear_slip</h5path>
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<category>Constitutive</category>
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||||||
<description>vector contains accumulated shear per slip system</description>
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</accumulatedshear_slip>
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||||||
<!--Derived section-->
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</h5ds>
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@ -1,31 +1,13 @@
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# -*- coding: UTF-8 no BOM -*-
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# -*- coding: UTF-8 no BOM -*-
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"""Main aggregator"""
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"""Main aggregator"""
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import os,sys,time
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import os
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h5py_flag = os.path.join(os.path.dirname(__file__),'../../.noH5py')
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h5py_grace = 7200 # only complain once every 7200 sec (2 hours)
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h5py_msg = "h5py module not found."
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now = time.time()
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with open(os.path.join(os.path.dirname(__file__),'../../VERSION')) as f:
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with open(os.path.join(os.path.dirname(__file__),'../../VERSION')) as f:
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version = f.readline()[:-1]
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version = f.readline()[:-1]
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from .environment import Environment # noqa
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from .environment import Environment # noqa
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from .asciitable import ASCIItable # noqa
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from .asciitable import ASCIItable # noqa
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try:
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from .h5table import H5Table # noqa
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if os.path.exists(h5py_flag): os.remove(h5py_flag) # delete flagging file on success
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except ImportError:
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||||||
if os.path.exists(h5py_flag):
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||||||
if now - os.path.getmtime(h5py_flag) > h5py_grace: # complain (again) every so-and-so often
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||||||
sys.stderr.write(h5py_msg+'\n')
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with open(h5py_flag, 'a'):
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os.utime(h5py_flag,(now,now)) # update flag modification time to "now"
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else:
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open(h5py_flag, 'a').close() # create flagging file
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||||||
sys.stderr.write(h5py_msg+'\n') # complain for the first time
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||||||
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||||||
from .config import Material # noqa
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from .config import Material # noqa
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from .colormaps import Colormap, Color # noqa
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from .colormaps import Colormap, Color # noqa
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@ -1,146 +0,0 @@
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# -*- coding: UTF-8 no BOM -*-
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||||||
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||||||
# ----------------------------------------------------------- #
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||||||
# Ideally the h5py should be enough to serve as the data #
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||||||
# interface for future DAMASK, but since we are still not #
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||||||
# sure when this major shift will happen, it seems to be a #
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||||||
# good idea to provide a interface class that help user ease #
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||||||
# into using HDF5 as the new daily storage driver. #
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|
||||||
# ----------------------------------------------------------- #
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|
||||||
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|
||||||
import os
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|
||||||
import h5py
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|
||||||
import numpy as np
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|
||||||
import xml.etree.cElementTree as ET
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||||||
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|
||||||
# ---------------------------------------------------------------- #
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|
||||||
# python 3 has no unicode object, this ensures that the code works #
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|
||||||
# on Python 2&3 #
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|
||||||
# ---------------------------------------------------------------- #
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|
||||||
try:
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|
||||||
test = isinstance('test', unicode)
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|
||||||
except(NameError):
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|
||||||
unicode = str
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|
||||||
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|
||||||
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|
||||||
def lables_to_path(label, dsXMLPath=None):
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|
||||||
"""Read the XML definition file and return the path."""
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|
||||||
if dsXMLPath is None:
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|
||||||
# use the default storage layout in DS_HDF5.xml
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|
||||||
if "h5table.pyc" in __file__:
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|
||||||
dsXMLPath = os.path.abspath(__file__).replace("h5table.pyc",
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|
||||||
"DS_HDF5.xml")
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|
||||||
else:
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|
||||||
dsXMLPath = os.path.abspath(__file__).replace("h5table.py",
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|
||||||
"DS_HDF5.xml")
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|
||||||
# This current implementation requires that all variables
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|
||||||
# stay under the root node, the nesting is defined through the
|
|
||||||
# h5path.
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|
||||||
# Allow new derived data to be put under the root
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|
||||||
tree = ET.parse(dsXMLPath)
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|
||||||
try:
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|
||||||
dataType = tree.find('{}/type'.format(label)).text
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|
||||||
h5path = tree.find('{}/h5path'.format(label)).text
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|
||||||
except:
|
|
||||||
dataType = "Scalar"
|
|
||||||
h5path = "/{}".format(label) # just put it under root
|
|
||||||
return (dataType, h5path)
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|
||||||
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|
||||||
|
|
||||||
class H5Table(object):
|
|
||||||
"""
|
|
||||||
Lightweight interface class for h5py
|
|
||||||
|
|
||||||
DESCRIPTION
|
|
||||||
-----------
|
|
||||||
Interface/wrapper class for manipulating data in HDF5 with DAMASK
|
|
||||||
specialized data structure.
|
|
||||||
--> try to maintain a minimal API design.
|
|
||||||
PARAMETERS
|
|
||||||
----------
|
|
||||||
h5f_path: str
|
|
||||||
Absolute path of the HDF5 file
|
|
||||||
METHOD
|
|
||||||
------
|
|
||||||
del_entry() -- Force delete attributes/group/datasets (dangerous)
|
|
||||||
get_attr() -- Return attributes if possible
|
|
||||||
add_attr() -- Add NEW attributes to dataset/group (no force overwrite)
|
|
||||||
get_data() -- Retrieve data in numpy.ndarray
|
|
||||||
add_data() -- Add dataset to H5 file
|
|
||||||
get_cmdlog() -- Return the command used to generate the data if possible
|
|
||||||
NOTE
|
|
||||||
----
|
|
||||||
1. As an interface class, it uses the lazy evaluation design
|
|
||||||
that reads the data only when it is absolutely necessary.
|
|
||||||
2. The command line used to generate each new feature is stored with
|
|
||||||
each dataset as dataset attribute.
|
|
||||||
|
|
||||||
"""
|
|
||||||
|
|
||||||
def __init__(self, h5f_path, new_file=False, dsXMLFile=None):
|
|
||||||
self.h5f_path = h5f_path
|
|
||||||
self.dsXMLFile = dsXMLFile
|
|
||||||
msg = 'Created by H5Talbe from DAMASK'
|
|
||||||
mode = 'w' if new_file else 'a'
|
|
||||||
with h5py.File(self.h5f_path, mode) as h5f:
|
|
||||||
h5f['/'].attrs['description'] = msg
|
|
||||||
|
|
||||||
def del_entry(self, feature_name):
|
|
||||||
"""Delete entry in HDF5 table"""
|
|
||||||
dataType, h5f_path = lables_to_path(feature_name,
|
|
||||||
dsXMLPath=self.dsXMLFile)
|
|
||||||
with h5py.File(self.h5f_path, 'a') as h5f:
|
|
||||||
del h5f[h5f_path]
|
|
||||||
|
|
||||||
def get_attr(self, attr_name):
|
|
||||||
dataType, h5f_path = lables_to_path(attr_name,
|
|
||||||
dsXMLPath=self.dsXMLFile)
|
|
||||||
with h5py.File(self.h5f_path, 'a') as h5f:
|
|
||||||
rst_attr = h5f[h5f_path].attrs[attr_name]
|
|
||||||
return rst_attr
|
|
||||||
|
|
||||||
def add_attr(self, attr_name, attr_data):
|
|
||||||
dataType, h5f_path = lables_to_path(attr_name,
|
|
||||||
dsXMLPath=self.dsXMLFile)
|
|
||||||
with h5py.File(self.h5f_path, 'a') as h5f:
|
|
||||||
h5f[h5f_path].attrs[attr_name] = attr_data
|
|
||||||
h5f.flush()
|
|
||||||
|
|
||||||
def get_data(self, feature_name=None):
|
|
||||||
"""Extract dataset from HDF5 table and return it in a numpy array"""
|
|
||||||
dataType, h5f_path = lables_to_path(feature_name,
|
|
||||||
dsXMLPath=self.dsXMLFile)
|
|
||||||
with h5py.File(self.h5f_path, 'a') as h5f:
|
|
||||||
h5f_dst = h5f[h5f_path] # get the handle for target dataset(table)
|
|
||||||
rst_data = np.zeros(h5f_dst.shape)
|
|
||||||
h5f_dst.read_direct(rst_data)
|
|
||||||
return rst_data
|
|
||||||
|
|
||||||
def add_data(self, feature_name, dataset, cmd_log=None):
|
|
||||||
"""Adding new feature into existing HDF5 file"""
|
|
||||||
dataType, h5f_path = lables_to_path(feature_name,
|
|
||||||
dsXMLPath=self.dsXMLFile)
|
|
||||||
with h5py.File(self.h5f_path, 'a') as h5f:
|
|
||||||
# NOTE:
|
|
||||||
# --> If dataset exists, delete the old one so as to write
|
|
||||||
# a new one. For brand new dataset. For brand new one,
|
|
||||||
# record its state as fresh in the cmd log.
|
|
||||||
try:
|
|
||||||
del h5f[h5f_path]
|
|
||||||
print("***deleting old {} from {}".format(feature_name,self.h5f_path))
|
|
||||||
except:
|
|
||||||
# if no cmd log, None will used
|
|
||||||
cmd_log = str(cmd_log) + " [FRESH]"
|
|
||||||
h5f.create_dataset(h5f_path, data=dataset)
|
|
||||||
# store the cmd in log is possible
|
|
||||||
if cmd_log is not None:
|
|
||||||
h5f[h5f_path].attrs['log'] = str(cmd_log)
|
|
||||||
h5f.flush()
|
|
||||||
|
|
||||||
def get_cmdlog(self, feature_name):
|
|
||||||
"""Get cmd history used to generate the feature"""
|
|
||||||
dataType, h5f_path = lables_to_path(feature_name,
|
|
||||||
dsXMLPath=self.dsXMLFile)
|
|
||||||
with h5py.File(self.h5f_path, 'a') as h5f:
|
|
||||||
cmd_logs = h5f[h5f_path].attrs['log']
|
|
||||||
return cmd_logs
|
|
||||||
|
|
@ -1,72 +0,0 @@
|
||||||
#!/usr/bin/env python2.7
|
|
||||||
# -*- coding: UTF-8 no BOM -*-
|
|
||||||
|
|
||||||
import os
|
|
||||||
# import re
|
|
||||||
# import sys
|
|
||||||
import collections
|
|
||||||
# import math
|
|
||||||
import damask
|
|
||||||
# import numpy as np
|
|
||||||
from optparse import OptionParser
|
|
||||||
|
|
||||||
scriptName = os.path.splitext(os.path.basename(__file__))[0]
|
|
||||||
scriptID = ' '.join([scriptName, damask.version])
|
|
||||||
|
|
||||||
|
|
||||||
# ----- Helper functions ----- #
|
|
||||||
def listify(x):
|
|
||||||
return x if isinstance(x, collections.Iterable) else [x]
|
|
||||||
|
|
||||||
|
|
||||||
# --------------------------------------------------------------------
|
|
||||||
# MAIN
|
|
||||||
# --------------------------------------------------------------------
|
|
||||||
usageEx = """
|
|
||||||
usage_in_details:
|
|
||||||
Column labels are tagged by '#label#' in formulas.
|
|
||||||
Use ';' for ',' in functions. Numpy is available as 'np'.
|
|
||||||
Special variables: #_row_# -- row index
|
|
||||||
|
|
||||||
Examples:
|
|
||||||
(1) magnitude of vector -- "np.linalg.norm(#vec#)"
|
|
||||||
(2) rounded root of row number -- "round(math.sqrt(#_row_#);3)"
|
|
||||||
"""
|
|
||||||
desp = "Add or alter column(s) with derived values according to "
|
|
||||||
desp += "user-defined arithmetic operation between column(s)."
|
|
||||||
|
|
||||||
parser = OptionParser(option_class=damask.extendableOption,
|
|
||||||
usage='%prog options [file[s]]' + usageEx,
|
|
||||||
description=desp,
|
|
||||||
version=scriptID)
|
|
||||||
parser.add_option('-l', '--label',
|
|
||||||
dest='labels',
|
|
||||||
action='extend', metavar='<string LIST>',
|
|
||||||
help='(list of) new column labels')
|
|
||||||
parser.add_option('-f', '--formula',
|
|
||||||
dest='formulas',
|
|
||||||
action='extend', metavar='<string LIST>',
|
|
||||||
help='(list of) formulas corresponding to labels')
|
|
||||||
parser.add_option('-c', '--condition',
|
|
||||||
dest='condition', metavar='string',
|
|
||||||
help='condition to filter rows')
|
|
||||||
|
|
||||||
parser.set_defaults(condition=None)
|
|
||||||
|
|
||||||
(options, filenames) = parser.parse_args()
|
|
||||||
|
|
||||||
# ----- parse formulas ----- #
|
|
||||||
for i in range(len(options.formulas)):
|
|
||||||
options.formulas[i] = options.formulas[i].replace(';', ',')
|
|
||||||
|
|
||||||
# ----- loop over input files ----- #
|
|
||||||
for name in filenames:
|
|
||||||
try:
|
|
||||||
h5f = damask.H5Table(name, new_file=False)
|
|
||||||
except:
|
|
||||||
print("!!!Cannot process {}".format(name))
|
|
||||||
continue
|
|
||||||
damask.util.report(scriptName, name)
|
|
||||||
|
|
||||||
# Note:
|
|
||||||
# --> not immediately needed, come back later
|
|
||||||
|
|
@ -1,61 +0,0 @@
|
||||||
#!/usr/bin/env python2.7
|
|
||||||
# -*- coding: UTF-8 no BOM -*-
|
|
||||||
|
|
||||||
import os
|
|
||||||
import damask
|
|
||||||
import numpy as np
|
|
||||||
from optparse import OptionParser
|
|
||||||
|
|
||||||
scriptName = os.path.splitext(os.path.basename(__file__))[0]
|
|
||||||
scriptID = ' '.join([scriptName, damask.version])
|
|
||||||
|
|
||||||
|
|
||||||
def getCauchy(f, p):
|
|
||||||
"""Return Cauchy stress for given f and p"""
|
|
||||||
# [Cauchy] = (1/det(F)) * [P].[F_transpose]
|
|
||||||
f = f.reshape((3, 3))
|
|
||||||
p = p.reshape((3, 3))
|
|
||||||
return 1.0/np.linalg.det(f)*np.dot(p, f.T).reshape(9)
|
|
||||||
|
|
||||||
|
|
||||||
# --------------------------------------------------------------------
|
|
||||||
# MAIN
|
|
||||||
# --------------------------------------------------------------------
|
|
||||||
desp = "Add column(s) containing Cauchy stress based on given column(s)"
|
|
||||||
desp += "of deformation gradient and first Piola--Kirchhoff stress."
|
|
||||||
parser = OptionParser(option_class=damask.extendableOption,
|
|
||||||
usage='%prog options [file[s]]',
|
|
||||||
description=desp,
|
|
||||||
version=scriptID)
|
|
||||||
parser.add_option('-f', '--defgrad',
|
|
||||||
dest='defgrad',
|
|
||||||
type='string', metavar='string',
|
|
||||||
help='heading for deformation gradient [%default]')
|
|
||||||
parser.add_option('-p', '--stress',
|
|
||||||
dest='stress',
|
|
||||||
type='string', metavar='string',
|
|
||||||
help='heading for first Piola--Kirchhoff stress [%default]')
|
|
||||||
|
|
||||||
parser.set_defaults(defgrad='f',
|
|
||||||
stress='p')
|
|
||||||
|
|
||||||
(options, filenames) = parser.parse_args()
|
|
||||||
|
|
||||||
# ----- loop over input H5 files ----- #
|
|
||||||
for name in filenames:
|
|
||||||
try:
|
|
||||||
h5f = damask.H5Table(name, new_file=False)
|
|
||||||
except:
|
|
||||||
continue
|
|
||||||
damask.util.report(scriptName, name)
|
|
||||||
|
|
||||||
# ----- read in data ----- #
|
|
||||||
f = h5f.get_data("f")
|
|
||||||
p = h5f.get_data("p")
|
|
||||||
|
|
||||||
# ----- calculate Cauchy stress ----- #
|
|
||||||
cauchy = [getCauchy(f_i, p_i) for f_i, p_i in zip(f, p)]
|
|
||||||
|
|
||||||
# ----- write to HDF5 file ----- #
|
|
||||||
cmd_log = " ".join([scriptID, name])
|
|
||||||
h5f.add_data('Cauchy', np.array(cauchy), cmd_log=cmd_log)
|
|
||||||
|
|
@ -1,145 +0,0 @@
|
||||||
#!/usr/bin/env python2.7
|
|
||||||
# -*- coding: UTF-8 no BOM -*-
|
|
||||||
|
|
||||||
import os
|
|
||||||
import sys
|
|
||||||
import math
|
|
||||||
import damask
|
|
||||||
import numpy as np
|
|
||||||
from optparse import OptionParser
|
|
||||||
|
|
||||||
scriptName = os.path.splitext(os.path.basename(__file__))[0]
|
|
||||||
scriptID = ' '.join([scriptName, damask.version])
|
|
||||||
|
|
||||||
# TODO
|
|
||||||
# This implementation will have to iterate through the array one
|
|
||||||
# element at a time, maybe there are some other ways to make this
|
|
||||||
# faster.
|
|
||||||
|
|
||||||
# --------------------------------------------------------------------
|
|
||||||
# MAIN
|
|
||||||
# --------------------------------------------------------------------
|
|
||||||
desp = "Add RGB color value corresponding to TSL-OIM scheme for IPF."
|
|
||||||
parser = OptionParser(option_class=damask.extendableOption,
|
|
||||||
usage='%prog options [file[s]]',
|
|
||||||
description=desp,
|
|
||||||
version=scriptID)
|
|
||||||
parser.add_option('-p', '--pole',
|
|
||||||
dest='pole',
|
|
||||||
type='float', nargs=3, metavar='float float float',
|
|
||||||
help='lab frame direction for IPF [%default]')
|
|
||||||
msg = ', '.join(damask.Symmetry.lattices[1:])
|
|
||||||
parser.add_option('-s', '--symmetry',
|
|
||||||
dest='symmetry',
|
|
||||||
type='choice', choices=damask.Symmetry.lattices[1:],
|
|
||||||
metavar='string',
|
|
||||||
help='crystal symmetry [%default] {{{}}} '.format(msg))
|
|
||||||
parser.add_option('-e', '--eulers',
|
|
||||||
dest='eulers',
|
|
||||||
type='string', metavar='string',
|
|
||||||
help='Euler angles label')
|
|
||||||
parser.add_option('-d', '--degrees',
|
|
||||||
dest='degrees',
|
|
||||||
action='store_true',
|
|
||||||
help='Euler angles are given in degrees [%default]')
|
|
||||||
parser.add_option('-m', '--matrix',
|
|
||||||
dest='matrix',
|
|
||||||
type='string', metavar='string',
|
|
||||||
help='orientation matrix label')
|
|
||||||
parser.add_option('-a',
|
|
||||||
dest='a',
|
|
||||||
type='string', metavar='string',
|
|
||||||
help='crystal frame a vector label')
|
|
||||||
parser.add_option('-b',
|
|
||||||
dest='b',
|
|
||||||
type='string', metavar='string',
|
|
||||||
help='crystal frame b vector label')
|
|
||||||
parser.add_option('-c',
|
|
||||||
dest='c',
|
|
||||||
type='string', metavar='string',
|
|
||||||
help='crystal frame c vector label')
|
|
||||||
parser.add_option('-q', '--quaternion',
|
|
||||||
dest='quaternion',
|
|
||||||
type='string', metavar='string',
|
|
||||||
help='quaternion label')
|
|
||||||
|
|
||||||
parser.set_defaults(pole=(0.0, 0.0, 1.0),
|
|
||||||
symmetry=damask.Symmetry.lattices[-1],
|
|
||||||
degrees=False)
|
|
||||||
|
|
||||||
(options, filenames) = parser.parse_args()
|
|
||||||
|
|
||||||
# safe guarding to have only one orientation representation
|
|
||||||
# use dynamic typing to group a,b,c into frame
|
|
||||||
options.frame = [options.a, options.b, options.c]
|
|
||||||
input = [options.eulers is not None,
|
|
||||||
all(options.frame),
|
|
||||||
options.matrix is not None,
|
|
||||||
options.quaternion is not None]
|
|
||||||
|
|
||||||
if np.sum(input) != 1:
|
|
||||||
parser.error('needs exactly one input format.')
|
|
||||||
|
|
||||||
# select input label that was requested (active)
|
|
||||||
label_active = np.where(input)[0][0]
|
|
||||||
(label, dim, inputtype) = [(options.eulers, 3, 'eulers'),
|
|
||||||
(options.frame, [3, 3, 3], 'frame'),
|
|
||||||
(options.matrix, 9, 'matrix'),
|
|
||||||
(options.quaternion, 4, 'quaternion')][label_active]
|
|
||||||
|
|
||||||
# rescale degrees to radians
|
|
||||||
toRadians = math.pi/180.0 if options.degrees else 1.0
|
|
||||||
|
|
||||||
# only use normalized pole
|
|
||||||
pole = np.array(options.pole)
|
|
||||||
pole /= np.linalg.norm(pole)
|
|
||||||
|
|
||||||
# ----- Loop over input files ----- #
|
|
||||||
for name in filenames:
|
|
||||||
try:
|
|
||||||
h5f = damask.H5Table(name, new_file=False)
|
|
||||||
except:
|
|
||||||
continue
|
|
||||||
damask.util.report(scriptName, name)
|
|
||||||
|
|
||||||
# extract data from HDF5 file
|
|
||||||
if inputtype == 'eulers':
|
|
||||||
orieData = h5f.get_data(label)
|
|
||||||
elif inputtype == 'matrix':
|
|
||||||
orieData = h5f.get_data(label)
|
|
||||||
orieData = orieData.reshape(orieData.shape[0], 3, 3)
|
|
||||||
elif inputtype == 'frame':
|
|
||||||
vctr_a = h5f.get_data(label[0])
|
|
||||||
vctr_b = h5f.get_data(label[1])
|
|
||||||
vctr_c = h5f.get_data(label[2])
|
|
||||||
frame = np.column_stack((vctr_a, vctr_b, vctr_c))
|
|
||||||
orieData = frame.reshape(frame.shape[0], 3, 3)
|
|
||||||
elif inputtype == 'quaternion':
|
|
||||||
orieData = h5f.get_data(label)
|
|
||||||
|
|
||||||
# calculate the IPF color
|
|
||||||
rgbArrays = np.zeros((orieData.shape[0], 3))
|
|
||||||
for ci in range(rgbArrays.shape[0]):
|
|
||||||
if inputtype == 'eulers':
|
|
||||||
o = damask.Orientation(Eulers=np.array(orieData[ci, :])*toRadians,
|
|
||||||
symmetry=options.symmetry).reduced()
|
|
||||||
elif inputtype == 'matrix':
|
|
||||||
o = damask.Orientation(matrix=orieData[ci, :, :].transpose(),
|
|
||||||
symmetry=options.symmetry).reduced()
|
|
||||||
elif inputtype == 'frame':
|
|
||||||
o = damask.Orientation(matrix=orieData[ci, :, :],
|
|
||||||
symmetry=options.symmetry).reduced()
|
|
||||||
elif inputtype == 'quaternion':
|
|
||||||
o = damask.Orientation(quaternion=orieData[ci, :],
|
|
||||||
symmetry=options.symmetry).reduced()
|
|
||||||
rgbArrays[ci, :] = o.IPFcolor(pole)
|
|
||||||
|
|
||||||
# compose labels/headers for IPF color (RGB)
|
|
||||||
labelIPF = 'IPF_{:g}{:g}{:g}_{sym}'.format(*options.pole,
|
|
||||||
sym=options.symmetry.lower())
|
|
||||||
|
|
||||||
# compose cmd history (go with dataset)
|
|
||||||
cmd_log = scriptID + '\t' + ' '.join(sys.argv[1:])
|
|
||||||
|
|
||||||
# write data to HDF5 file
|
|
||||||
h5f.add_data(labelIPF, rgbArrays, cmd_log=cmd_log)
|
|
||||||
|
|
@ -1,85 +0,0 @@
|
||||||
#!/usr/bin/env python2.7
|
|
||||||
# -*- coding: UTF-8 no BOM -*-
|
|
||||||
|
|
||||||
import os
|
|
||||||
import sys
|
|
||||||
import math
|
|
||||||
import damask
|
|
||||||
import numpy as np
|
|
||||||
from optparse import OptionParser
|
|
||||||
|
|
||||||
scriptName = os.path.splitext(os.path.basename(__file__))[0]
|
|
||||||
scriptID = ' '.join([scriptName, damask.version])
|
|
||||||
|
|
||||||
|
|
||||||
# ----- Helper functions ----- #
|
|
||||||
def calcMises(what, tensor):
|
|
||||||
"""Calculate von Mises equivalent"""
|
|
||||||
dev = tensor - np.trace(tensor)/3.0*np.eye(3)
|
|
||||||
symdev = 0.5*(dev+dev.T)
|
|
||||||
return math.sqrt(np.sum(symdev*symdev.T) *
|
|
||||||
{
|
|
||||||
'stress': 3.0/2.0,
|
|
||||||
'strain': 2.0/3.0,
|
|
||||||
}[what.lower()])
|
|
||||||
|
|
||||||
|
|
||||||
# --------------------------------------------------------------------
|
|
||||||
# MAIN
|
|
||||||
# --------------------------------------------------------------------
|
|
||||||
desp = "Add von Mises equivalent values for symmetric part of requested"
|
|
||||||
parser = OptionParser(option_class=damask.extendableOption,
|
|
||||||
usage='%prog options [file[s]]',
|
|
||||||
description=desp,
|
|
||||||
version=scriptID)
|
|
||||||
parser.add_option('-e', '--strain',
|
|
||||||
dest='strain',
|
|
||||||
metavar='string',
|
|
||||||
help='name of dataset containing strain tensors')
|
|
||||||
parser.add_option('-s', '--stress',
|
|
||||||
dest='stress',
|
|
||||||
metavar='string',
|
|
||||||
help='name of dataset containing stress tensors')
|
|
||||||
|
|
||||||
parser.set_defaults(strain=None, stress=None)
|
|
||||||
|
|
||||||
(options, filenames) = parser.parse_args()
|
|
||||||
|
|
||||||
# ----- Loop over input files ----- #
|
|
||||||
for name in filenames:
|
|
||||||
try:
|
|
||||||
h5f = damask.H5Table(name, new_file=False)
|
|
||||||
except:
|
|
||||||
continue
|
|
||||||
damask.util.report(scriptName, name)
|
|
||||||
|
|
||||||
# TODO:
|
|
||||||
# Could use some refactoring here
|
|
||||||
if options.stress is not None:
|
|
||||||
# extract stress tensor from HDF5
|
|
||||||
tnsr = h5f.get_data(options.stress)
|
|
||||||
|
|
||||||
# calculate von Mises equivalent row by row
|
|
||||||
vmStress = np.zeros(tnsr.shape[0])
|
|
||||||
for ri in range(tnsr.shape[0]):
|
|
||||||
stressTnsr = tnsr[ri, :].reshape(3, 3)
|
|
||||||
vmStress[ri] = calcMises('stress', stressTnsr)
|
|
||||||
|
|
||||||
# compose label
|
|
||||||
label = "Mises{}".format(options.stress)
|
|
||||||
|
|
||||||
# prepare log info
|
|
||||||
cmd_log = scriptID + '\t' + ' '.join(sys.argv[1:])
|
|
||||||
|
|
||||||
# write data to HDF5 file
|
|
||||||
h5f.add_data(label, vmStress, cmd_log=cmd_log)
|
|
||||||
|
|
||||||
if options.strain is not None:
|
|
||||||
tnsr = h5f.get_data(options.strain)
|
|
||||||
vmStrain = np.zeros(tnsr.shape[0])
|
|
||||||
for ri in range(tnsr.shape[0]):
|
|
||||||
strainTnsr = tnsr[ri, :].reshape(3, 3)
|
|
||||||
vmStrain[ri] = calcMises('strain', strainTnsr)
|
|
||||||
label = "Mises{}".format(options.strain)
|
|
||||||
cmd_log = scriptID + '\t' + ' '.join(sys.argv[1:])
|
|
||||||
h5f.add_data(label, vmStrain, cmd_log=cmd_log)
|
|
||||||
|
|
@ -1,156 +0,0 @@
|
||||||
#!/usr/bin/env python2.7
|
|
||||||
# -*- coding: UTF-8 no BOM -*-
|
|
||||||
|
|
||||||
import os
|
|
||||||
import sys
|
|
||||||
import damask
|
|
||||||
import numpy as np
|
|
||||||
from optparse import OptionParser
|
|
||||||
|
|
||||||
scriptName = os.path.splitext(os.path.basename(__file__))[0]
|
|
||||||
scriptID = ' '.join([scriptName, damask.version])
|
|
||||||
|
|
||||||
|
|
||||||
# ----- Helper functions ----- #
|
|
||||||
def operator(stretch, strain, eigenvalues):
|
|
||||||
# Albrecht Bertram: Elasticity and Plasticity of Large Deformations
|
|
||||||
# An Introduction (3rd Edition, 2012), p. 102
|
|
||||||
return {'V#ln': np.log(eigenvalues),
|
|
||||||
'U#ln': np.log(eigenvalues),
|
|
||||||
'V#Biot': (np.ones(3, 'd') - 1.0/eigenvalues),
|
|
||||||
'U#Biot': (eigenvalues - np.ones(3, 'd')),
|
|
||||||
'V#Green': (np.ones(3, 'd') - 1.0/eigenvalues/eigenvalues)*0.5,
|
|
||||||
'U#Green': (eigenvalues*eigenvalues - np.ones(3, 'd'))*0.5,
|
|
||||||
}[stretch+'#'+strain]
|
|
||||||
|
|
||||||
|
|
||||||
def calcEPS(defgrads, stretchType, strainType):
|
|
||||||
"""Calculate specific type of strain tensor"""
|
|
||||||
eps = np.zeros(defgrads.shape) # initialize container
|
|
||||||
|
|
||||||
# TODO:
|
|
||||||
# this loop can use some performance boost
|
|
||||||
# (multi-threading?)
|
|
||||||
for ri in range(defgrads.shape[0]):
|
|
||||||
f = defgrads[ri, :].reshape(3, 3)
|
|
||||||
U, S, Vh = np.linalg.svd(f)
|
|
||||||
R = np.dot(U, Vh) # rotation of polar decomposition
|
|
||||||
if stretchType == 'U':
|
|
||||||
stretch = np.dot(np.linalg.inv(R), f) # F = RU
|
|
||||||
elif stretchType == 'V':
|
|
||||||
stretch = np.dot(f, np.linalg.inv(R)) # F = VR
|
|
||||||
|
|
||||||
# kill nasty noisy data
|
|
||||||
stretch = np.where(abs(stretch) < 1e-12, 0, stretch)
|
|
||||||
|
|
||||||
(D, V) = np.linalg.eig(stretch)
|
|
||||||
# flip principal component with negative Eigen values
|
|
||||||
neg = np.where(D < 0.0)
|
|
||||||
D[neg] *= -1.
|
|
||||||
V[:, neg] *= -1.
|
|
||||||
|
|
||||||
# check each vector for orthogonality
|
|
||||||
# --> brutal force enforcing orthogonal base
|
|
||||||
# and re-normalize
|
|
||||||
for i, eigval in enumerate(D):
|
|
||||||
if np.dot(V[:, i], V[:, (i+1) % 3]) != 0.0:
|
|
||||||
V[:, (i+1) % 3] = np.cross(V[:, (i+2) % 3], V[:, i])
|
|
||||||
V[:, (i+1) % 3] /= np.sqrt(np.dot(V[:, (i+1) % 3],
|
|
||||||
V[:, (i+1) % 3].conj()))
|
|
||||||
|
|
||||||
# calculate requested version of strain tensor
|
|
||||||
d = operator(stretchType, strainType, D)
|
|
||||||
eps[ri] = (np.dot(V, np.dot(np.diag(d), V.T)).real).reshape(9)
|
|
||||||
|
|
||||||
return eps
|
|
||||||
|
|
||||||
# --------------------------------------------------------------------
|
|
||||||
# MAIN
|
|
||||||
# --------------------------------------------------------------------
|
|
||||||
desp = "Add column(s) containing given strains based on given stretches"
|
|
||||||
parser = OptionParser(option_class=damask.extendableOption,
|
|
||||||
usage='%prog options [file[s]]',
|
|
||||||
description=desp,
|
|
||||||
version=scriptID)
|
|
||||||
msg = 'material strains based on right Cauchy-Green deformation, i.e., C and U'
|
|
||||||
parser.add_option('-u', '--right',
|
|
||||||
dest='right',
|
|
||||||
action='store_true',
|
|
||||||
help=msg)
|
|
||||||
msg = 'spatial strains based on left Cauchy--Green deformation, i.e., B and V'
|
|
||||||
parser.add_option('-v', '--left',
|
|
||||||
dest='left',
|
|
||||||
action='store_true',
|
|
||||||
help=msg)
|
|
||||||
parser.add_option('-0', '--logarithmic',
|
|
||||||
dest='logarithmic',
|
|
||||||
action='store_true',
|
|
||||||
help='calculate logarithmic strain tensor')
|
|
||||||
parser.add_option('-1', '--biot',
|
|
||||||
dest='biot',
|
|
||||||
action='store_true',
|
|
||||||
help='calculate biot strain tensor')
|
|
||||||
parser.add_option('-2', '--green',
|
|
||||||
dest='green',
|
|
||||||
action='store_true',
|
|
||||||
help='calculate green strain tensor')
|
|
||||||
# NOTE:
|
|
||||||
# It might be easier to just calculate one type of deformation gradient
|
|
||||||
# at a time.
|
|
||||||
msg = 'heading(s) of columns containing deformation tensor values'
|
|
||||||
parser.add_option('-f', '--defgrad',
|
|
||||||
dest='defgrad',
|
|
||||||
action='extend',
|
|
||||||
metavar='<string LIST>',
|
|
||||||
help=msg)
|
|
||||||
|
|
||||||
parser.set_defaults(right=False, left=False,
|
|
||||||
logarithmic=False, biot=False, green=False,
|
|
||||||
defgrad='f')
|
|
||||||
|
|
||||||
(options, filenames) = parser.parse_args()
|
|
||||||
|
|
||||||
stretches = []
|
|
||||||
strains = []
|
|
||||||
|
|
||||||
if options.right:
|
|
||||||
stretches.append('U')
|
|
||||||
if options.left:
|
|
||||||
stretches.append('V')
|
|
||||||
|
|
||||||
if options.logarithmic:
|
|
||||||
strains.append('ln')
|
|
||||||
if options.biot:
|
|
||||||
strains.append('Biot')
|
|
||||||
if options.green:
|
|
||||||
strains.append('Green')
|
|
||||||
|
|
||||||
if options.defgrad is None:
|
|
||||||
parser.error('no data column specified.')
|
|
||||||
|
|
||||||
# ----- Loop over input files ----- #
|
|
||||||
for name in filenames:
|
|
||||||
try:
|
|
||||||
h5f = damask.H5Table(name, new_file=False)
|
|
||||||
except:
|
|
||||||
continue
|
|
||||||
damask.util.report(scriptName, name)
|
|
||||||
|
|
||||||
# extract defgrads from HDF5 storage
|
|
||||||
F = h5f.get_data(options.defgrad)
|
|
||||||
|
|
||||||
# allow calculate multiple types of strain within the
|
|
||||||
# same cmd call
|
|
||||||
for stretchType in stretches:
|
|
||||||
for strainType in strains:
|
|
||||||
# calculate strain tensor for this type
|
|
||||||
eps = calcEPS(F, stretchType, strainType)
|
|
||||||
|
|
||||||
# compose labels/headers for this strain tensor
|
|
||||||
labelsStrain = strainType + stretchType
|
|
||||||
|
|
||||||
# prepare log info
|
|
||||||
cmd_log = scriptID + '\t' + ' '.join(sys.argv[1:])
|
|
||||||
|
|
||||||
# write data to HDF5 file
|
|
||||||
h5f.add_data(labelsStrain, eps, cmd_log=cmd_log)
|
|
||||||
|
|
@ -1,130 +0,0 @@
|
||||||
#!/usr/bin/env python2.7
|
|
||||||
# -*- coding: UTF-8 no BOM -*-
|
|
||||||
|
|
||||||
# ------------------------------------------------------------------- #
|
|
||||||
# NOTE: #
|
|
||||||
# 1. Current Xdmf rendering in Paraview has some memory issue where #
|
|
||||||
# large number of polyvertices will cause segmentation fault. By #
|
|
||||||
# default, paraview output a cell based xdmf description, which #
|
|
||||||
# is working for small and medium mesh (<10,000) points. Hence a #
|
|
||||||
# rectangular mesh is used as the de facto Geometry description #
|
|
||||||
# here. #
|
|
||||||
# 2. Due to the unstable state Xdmf, it is safer to use port data #
|
|
||||||
# to VTR rather than using xdmf as interpretive layer for data #
|
|
||||||
# visualization. #
|
|
||||||
# ------------------------------------------------------------------- #
|
|
||||||
|
|
||||||
|
|
||||||
import os
|
|
||||||
import damask
|
|
||||||
import h5py
|
|
||||||
import xml.etree.cElementTree as ET
|
|
||||||
from optparse import OptionParser
|
|
||||||
from xml.dom import minidom
|
|
||||||
from damask.h5table import lables_to_path
|
|
||||||
|
|
||||||
scriptName = os.path.splitext(os.path.basename(__file__))[0]
|
|
||||||
scriptID = ' '.join([scriptName,damask.version])
|
|
||||||
|
|
||||||
|
|
||||||
# ----- HELPER FUNCTIONS -----#
|
|
||||||
def addTopLvlCmt(xmlstr, topLevelCmt):
|
|
||||||
"""Add top level comment to string from ET"""
|
|
||||||
# a quick hack to add the top level comment to XML file
|
|
||||||
# --> somehow Elementtree does not provide this functionality
|
|
||||||
# --> by default
|
|
||||||
strList = xmlstr.split("\n")
|
|
||||||
strList[0] += "\n"+topLevelCmt
|
|
||||||
return "\n".join(strList)
|
|
||||||
|
|
||||||
|
|
||||||
# --------------------------------------------------------------------
|
|
||||||
# MAIN
|
|
||||||
# --------------------------------------------------------------------
|
|
||||||
|
|
||||||
msg = 'Generate Xdmf wrapper for HDF5 file.'
|
|
||||||
parser = OptionParser(option_class=damask.extendableOption,
|
|
||||||
usage='%prog options [file[s]]',
|
|
||||||
description = msg,
|
|
||||||
version = scriptID)
|
|
||||||
|
|
||||||
(options, filenames) = parser.parse_args()
|
|
||||||
|
|
||||||
h5f = filenames[0]
|
|
||||||
h5f_base = h5f.split("/")[-1]
|
|
||||||
|
|
||||||
# ----- parse HDF5 file ----- #
|
|
||||||
h5f_dataDim = {}
|
|
||||||
h5f_dataPath = {}
|
|
||||||
h5f_dataType = {}
|
|
||||||
with h5py.File(h5f, 'a') as f:
|
|
||||||
labels = f.keys()
|
|
||||||
labels += f['/Constitutive'].keys()
|
|
||||||
labels += f['/Crystallite'].keys()
|
|
||||||
labels += ['Vx', 'Vy', "Vz"]
|
|
||||||
# remove group names as they do not contain real data
|
|
||||||
# TODO: use h5py/H5table API to detect dataset name to
|
|
||||||
# avoid necessary name space pruning.
|
|
||||||
labels.remove('Constitutive')
|
|
||||||
labels.remove('Crystallite')
|
|
||||||
labels.remove('Geometry')
|
|
||||||
# loop through remaining labels
|
|
||||||
for label in labels:
|
|
||||||
dataType, h5Path = lables_to_path(label)
|
|
||||||
h5f_dataType[label] = dataType
|
|
||||||
h5f_dataDim[label] = " ".join(map(str,f[h5Path].shape))
|
|
||||||
h5f_dataPath[label] = h5Path
|
|
||||||
|
|
||||||
# ----- constructing xdmf elements ----- #
|
|
||||||
root = ET.Element("Xdmf", version='3.3')
|
|
||||||
root.set('xmlns:xi', "http://www.w3.org/2001/XInclude")
|
|
||||||
root.append(ET.Comment('Generated Xdmf wapper for DAMASH H5 output'))
|
|
||||||
|
|
||||||
# usually there should only be ONE domain
|
|
||||||
domain = ET.SubElement(root, 'Domain',
|
|
||||||
Name=h5f_base.split(".")[0])
|
|
||||||
|
|
||||||
# use global topology through reference
|
|
||||||
grid = ET.SubElement(domain, 'Grid', GridType="Uniform")
|
|
||||||
# geometry section
|
|
||||||
geometry = ET.SubElement(grid, 'Geometry', GeometryType="VXVYVZ")
|
|
||||||
for vector in ["Vz", "Vy", "Vx"]:
|
|
||||||
dataitem = ET.SubElement(geometry, "DataItem",
|
|
||||||
DataType="Float",
|
|
||||||
Dimensions=h5f_dataDim[vector],
|
|
||||||
Name=vector,
|
|
||||||
Format="HDF")
|
|
||||||
dataitem.text = h5f_base.split("/")[-1] + ":{}".format(h5f_dataPath[vector])
|
|
||||||
# topology section
|
|
||||||
# TODO: support for other format based on given option
|
|
||||||
meshDim = [h5f_dataDim["Vz"], h5f_dataDim["Vy"], h5f_dataDim["Vx"]]
|
|
||||||
topology = ET.SubElement(grid, 'Topology',
|
|
||||||
TopologyType="3DRectMesh",
|
|
||||||
Dimensions=" ".join(map(str, meshDim)))
|
|
||||||
|
|
||||||
# attributes section
|
|
||||||
# Question: how to properly handle data mapping for multiphase situations
|
|
||||||
labelsProcessed = ['Vx', 'Vy', 'Vz']
|
|
||||||
# walk through each attributes
|
|
||||||
for label in labels:
|
|
||||||
if label in labelsProcessed: continue
|
|
||||||
print("adding {}...".format(label))
|
|
||||||
attr = ET.SubElement(grid, 'Attribute',
|
|
||||||
Name=label,
|
|
||||||
Type="None",
|
|
||||||
Center="Cell")
|
|
||||||
dataitem = ET.SubElement(attr, 'DataItem',
|
|
||||||
Name=label,
|
|
||||||
Format='HDF',
|
|
||||||
Dimensions=h5f_dataDim[label])
|
|
||||||
dataitem.text = h5f_base + ":" + h5f_dataPath[label]
|
|
||||||
# update progress list
|
|
||||||
labelsProcessed.append(label)
|
|
||||||
|
|
||||||
|
|
||||||
# pretty print the xdmf(xml) file content
|
|
||||||
xmlstr = minidom.parseString(ET.tostring(root)).toprettyxml(indent="\t")
|
|
||||||
xmlstr = addTopLvlCmt(xmlstr, '<!DOCTYPE Xdmf SYSTEM "Xdmf.dtd" []>')
|
|
||||||
# write str to file through native python API
|
|
||||||
with open(h5f.replace(".h5", ".xmf"), 'w') as f:
|
|
||||||
f.write(xmlstr)
|
|
||||||
|
|
@ -1,191 +0,0 @@
|
||||||
#!/usr/bin/env python2.7
|
|
||||||
# -*- coding: UTF-8 no BOM -*-
|
|
||||||
|
|
||||||
import os
|
|
||||||
import vtk
|
|
||||||
import damask
|
|
||||||
from vtk.util import numpy_support
|
|
||||||
from optparse import OptionParser
|
|
||||||
|
|
||||||
scriptName = os.path.splitext(os.path.basename(__file__))[0]
|
|
||||||
scriptID = ' '.join([scriptName, damask.version])
|
|
||||||
|
|
||||||
|
|
||||||
# --------------------------------------------------------------------
|
|
||||||
# MAIN
|
|
||||||
# --------------------------------------------------------------------
|
|
||||||
msg = "Add scalars, vectors, and/or an RGB tuple from"
|
|
||||||
msg += "an HDF5 to existing VTK rectilinear grid (.vtr/.vtk)."
|
|
||||||
parser = OptionParser(option_class=damask.extendableOption,
|
|
||||||
usage='%prog options [file[s]]',
|
|
||||||
description=msg,
|
|
||||||
version=scriptID)
|
|
||||||
parser.add_option('--vtk',
|
|
||||||
dest='vtk',
|
|
||||||
type='string', metavar='string',
|
|
||||||
help='VTK file name')
|
|
||||||
parser.add_option('--inplace',
|
|
||||||
dest='inplace',
|
|
||||||
action='store_true',
|
|
||||||
help='modify VTK file in-place')
|
|
||||||
parser.add_option('-r', '--render',
|
|
||||||
dest='render',
|
|
||||||
action='store_true',
|
|
||||||
help='open output in VTK render window')
|
|
||||||
parser.add_option('-d', '--data',
|
|
||||||
dest='data',
|
|
||||||
action='extend', metavar='<string LIST>',
|
|
||||||
help='scalar/vector value(s) label(s)')
|
|
||||||
parser.add_option('-t', '--tensor',
|
|
||||||
dest='tensor',
|
|
||||||
action='extend', metavar='<string LIST>',
|
|
||||||
help='tensor (3x3) value label(s)')
|
|
||||||
parser.add_option('-c', '--color',
|
|
||||||
dest='color',
|
|
||||||
action='extend', metavar='<string LIST>',
|
|
||||||
help='RGB color tuple label')
|
|
||||||
parser.add_option('-m',
|
|
||||||
'--mode',
|
|
||||||
dest='mode',
|
|
||||||
metavar='string',
|
|
||||||
type='choice', choices=['cell', 'point'],
|
|
||||||
help='cell-centered or point-centered coordinates')
|
|
||||||
|
|
||||||
parser.set_defaults(data=[],
|
|
||||||
tensor=[],
|
|
||||||
color=[],
|
|
||||||
mode='cell',
|
|
||||||
inplace=False,
|
|
||||||
render=False)
|
|
||||||
|
|
||||||
(options, filenames) = parser.parse_args()
|
|
||||||
|
|
||||||
# ----- Legacy VTK format support ----- #
|
|
||||||
if os.path.splitext(options.vtk)[1] == '.vtr':
|
|
||||||
reader = vtk.vtkXMLRectilinearGridReader()
|
|
||||||
reader.SetFileName(options.vtk)
|
|
||||||
reader.Update()
|
|
||||||
rGrid = reader.GetOutput()
|
|
||||||
elif os.path.splitext(options.vtk)[1] == '.vtk':
|
|
||||||
reader = vtk.vtkGenericDataObjectReader()
|
|
||||||
reader.SetFileName(options.vtk)
|
|
||||||
reader.Update()
|
|
||||||
rGrid = reader.GetRectilinearGridOutput()
|
|
||||||
else:
|
|
||||||
parser.error('Unsupported VTK file type extension.')
|
|
||||||
|
|
||||||
Npoints = rGrid.GetNumberOfPoints()
|
|
||||||
Ncells = rGrid.GetNumberOfCells()
|
|
||||||
|
|
||||||
# ----- Summary output (Sanity Check) ----- #
|
|
||||||
msg = '{}: {} points and {} cells...'.format(options.vtk,
|
|
||||||
Npoints,
|
|
||||||
Ncells)
|
|
||||||
damask.util.croak(msg)
|
|
||||||
|
|
||||||
# ----- Read HDF5 file ----- #
|
|
||||||
# NOTE:
|
|
||||||
# --> It is possible in the future we are trying to add data
|
|
||||||
# from different increment into the same VTK file, but
|
|
||||||
# this feature is not supported for the moment.
|
|
||||||
# --> Let it fail, if the HDF5 is invalid, python interpretor
|
|
||||||
# --> should be able to catch this error.
|
|
||||||
h5f = damask.H5Table(filenames[0], new_file=False)
|
|
||||||
|
|
||||||
# ----- Process data ----- #
|
|
||||||
featureToAdd = {'data': options.data,
|
|
||||||
'tensor': options.tensor,
|
|
||||||
'color': options.color}
|
|
||||||
VTKarray = {} # store all vtkData in dict, then ship them to file
|
|
||||||
for dataType in featureToAdd.keys():
|
|
||||||
featureNames = featureToAdd[dataType]
|
|
||||||
for featureName in featureNames:
|
|
||||||
VTKtype = vtk.VTK_DOUBLE
|
|
||||||
VTKdata = h5f.get_data(featureName)
|
|
||||||
if dataType == 'color':
|
|
||||||
VTKtype = vtk.VTK_UNSIGNED_CHAR
|
|
||||||
VTKdata = (VTKdata*255).astype(int)
|
|
||||||
elif dataType == 'tensor':
|
|
||||||
# Force symmetries tensor type data
|
|
||||||
VTKdata[:, 1] = VTKdata[:, 3] = 0.5*(VTKdata[:, 1]+VTKdata[:, 3])
|
|
||||||
VTKdata[:, 2] = VTKdata[:, 6] = 0.5*(VTKdata[:, 2]+VTKdata[:, 6])
|
|
||||||
VTKdata[:, 5] = VTKdata[:, 7] = 0.5*(VTKdata[:, 5]+VTKdata[:, 7])
|
|
||||||
# use vtk build-in numpy support to add data (much faster)
|
|
||||||
# NOTE:
|
|
||||||
# --> deep copy is necessary here, otherwise memory leak could occur
|
|
||||||
VTKarray[featureName] = numpy_support.numpy_to_vtk(num_array=VTKdata,
|
|
||||||
deep=True,
|
|
||||||
array_type=VTKtype)
|
|
||||||
VTKarray[featureName].SetName(featureName)
|
|
||||||
|
|
||||||
# ----- ship data to vtkGrid ----- #
|
|
||||||
mode = options.mode
|
|
||||||
damask.util.croak('{} mode...'.format(mode))
|
|
||||||
|
|
||||||
# NOTE:
|
|
||||||
# --> For unknown reason, Paraview only recognize one
|
|
||||||
# tensor attributes per cell, thus it would be safe
|
|
||||||
# to only add one attributes as tensor.
|
|
||||||
for dataType in featureToAdd.keys():
|
|
||||||
featureNames = featureToAdd[dataType]
|
|
||||||
for featureName in featureNames:
|
|
||||||
if dataType == 'color':
|
|
||||||
if mode == 'cell':
|
|
||||||
rGrid.GetCellData().SetScalars(VTKarray[featureName])
|
|
||||||
elif mode == 'point':
|
|
||||||
rGrid.GetPointData().SetScalars(VTKarray[featureName])
|
|
||||||
elif dataType == 'tensor':
|
|
||||||
if mode == 'cell':
|
|
||||||
rGrid.GetCellData().SetTensors(VTKarray[featureName])
|
|
||||||
elif mode == 'point':
|
|
||||||
rGrid.GetPointData().SetTensors(VTKarray[featureName])
|
|
||||||
else:
|
|
||||||
if mode == 'cell':
|
|
||||||
rGrid.GetCellData().AddArray(VTKarray[featureName])
|
|
||||||
elif mode == 'point':
|
|
||||||
rGrid.GetPointData().AddArray(VTKarray[featureName])
|
|
||||||
|
|
||||||
rGrid.Modified()
|
|
||||||
if vtk.VTK_MAJOR_VERSION <= 5:
|
|
||||||
rGrid.Update()
|
|
||||||
|
|
||||||
# ----- write Grid to VTK file ----- #
|
|
||||||
writer = vtk.vtkXMLRectilinearGridWriter()
|
|
||||||
writer.SetDataModeToBinary()
|
|
||||||
writer.SetCompressorTypeToZLib()
|
|
||||||
vtkFileN = os.path.splitext(options.vtk)[0]
|
|
||||||
vtkExtsn = '.vtr' if options.inplace else '_added.vtr'
|
|
||||||
writer.SetFileName(vtkFileN+vtkExtsn)
|
|
||||||
if vtk.VTK_MAJOR_VERSION <= 5:
|
|
||||||
writer.SetInput(rGrid)
|
|
||||||
else:
|
|
||||||
writer.SetInputData(rGrid)
|
|
||||||
writer.Write()
|
|
||||||
|
|
||||||
# ----- render results from script ----- #
|
|
||||||
if options.render:
|
|
||||||
mapper = vtk.vtkDataSetMapper()
|
|
||||||
mapper.SetInputData(rGrid)
|
|
||||||
actor = vtk.vtkActor()
|
|
||||||
actor.SetMapper(mapper)
|
|
||||||
|
|
||||||
# Create the graphics structure. The renderer renders into the
|
|
||||||
# render window. The render window interactor captures mouse events
|
|
||||||
# and will perform appropriate camera or actor manipulation
|
|
||||||
# depending on the nature of the events.
|
|
||||||
|
|
||||||
ren = vtk.vtkRenderer()
|
|
||||||
|
|
||||||
renWin = vtk.vtkRenderWindow()
|
|
||||||
renWin.AddRenderer(ren)
|
|
||||||
|
|
||||||
ren.AddActor(actor)
|
|
||||||
ren.SetBackground(1, 1, 1)
|
|
||||||
renWin.SetSize(200, 200)
|
|
||||||
|
|
||||||
iren = vtk.vtkRenderWindowInteractor()
|
|
||||||
iren.SetRenderWindow(renWin)
|
|
||||||
|
|
||||||
iren.Initialize()
|
|
||||||
renWin.Render()
|
|
||||||
iren.Start()
|
|
||||||
|
|
@ -1,135 +0,0 @@
|
||||||
#!/usr/bin/env python2.7
|
|
||||||
# -*- coding: UTF-8 no BOM -*-
|
|
||||||
|
|
||||||
# ------------------------------------------------------------------ #
|
|
||||||
# NOTE: #
|
|
||||||
# 1. It might be a good idea to separate IO and calculation. #
|
|
||||||
# 2. Some of the calculation could be useful in other situations, #
|
|
||||||
# why not build a math_util, or math_sup module that contains #
|
|
||||||
# all the useful functions. #
|
|
||||||
# ------------------------------------------------------------------ #
|
|
||||||
|
|
||||||
import os
|
|
||||||
import vtk
|
|
||||||
import numpy as np
|
|
||||||
import damask
|
|
||||||
from optparse import OptionParser
|
|
||||||
|
|
||||||
scriptName = os.path.splitext(os.path.basename(__file__))[0]
|
|
||||||
scriptID = ' '.join([scriptName, damask.version])
|
|
||||||
|
|
||||||
|
|
||||||
# ----- HELPER FUNCTION ----- #
|
|
||||||
def getMeshFromXYZ(xyzArray, mode):
|
|
||||||
"""Calc Vx,Vy,Vz vectors for vtk rectangular mesh"""
|
|
||||||
# NOTE:
|
|
||||||
# --> np.unique will automatically sort the list
|
|
||||||
# --> although not exactly n(1), but since mesh dimension should
|
|
||||||
# small anyway, so this is still light weight.
|
|
||||||
dim = xyzArray.shape[1] # 2D:2, 3D:3
|
|
||||||
coords = [np.unique(xyzArray[:, i]) for i in range(dim)]
|
|
||||||
|
|
||||||
if mode == 'cell':
|
|
||||||
# since x, y, z might now have the same number of elements,
|
|
||||||
# we have to deal with them individually
|
|
||||||
for ri in range(dim):
|
|
||||||
vctr_pt = coords[ri]
|
|
||||||
vctr_cell = np.empty(len(vctr_pt)+1)
|
|
||||||
# calculate first and last end point
|
|
||||||
vctr_cell[0] = vctr_pt[0] - 0.5*abs(vctr_pt[1] - vctr_pt[0])
|
|
||||||
vctr_cell[-1] = vctr_pt[-1] + 0.5*abs(vctr_pt[-2] - vctr_pt[-1])
|
|
||||||
for cj in range(1, len(vctr_cell)-1):
|
|
||||||
vctr_cell[cj] = 0.5*(vctr_pt[cj-1] + vctr_pt[cj])
|
|
||||||
# update the coords
|
|
||||||
coords[ri] = vctr_cell
|
|
||||||
|
|
||||||
if dim < 3:
|
|
||||||
coords.append([0]) # expand to a 3D with 0 for z
|
|
||||||
|
|
||||||
# auxiliary description
|
|
||||||
grid = np.array(map(len, coords), 'i')
|
|
||||||
N = grid.prod() if mode == 'point' else (grid-1).prod()
|
|
||||||
return coords, grid, N
|
|
||||||
|
|
||||||
# --------------------------------------------------------------------
|
|
||||||
# MAIN
|
|
||||||
# --------------------------------------------------------------------
|
|
||||||
|
|
||||||
msg = "Create regular voxel grid from points in an ASCIItable."
|
|
||||||
parser = OptionParser(option_class=damask.extendableOption,
|
|
||||||
usage='%prog options [file[s]]',
|
|
||||||
description=msg,
|
|
||||||
version=scriptID)
|
|
||||||
|
|
||||||
parser.add_option('-m',
|
|
||||||
'--mode',
|
|
||||||
dest='mode',
|
|
||||||
metavar='string',
|
|
||||||
type='choice', choices=['cell', 'point'],
|
|
||||||
help='cell-centered or point-centered coordinates')
|
|
||||||
parser.add_option('-p',
|
|
||||||
'--pos', '--position',
|
|
||||||
dest='pos',
|
|
||||||
type='string', metavar='string',
|
|
||||||
help='label of coordinates [%default]')
|
|
||||||
|
|
||||||
parser.set_defaults(mode='cell',
|
|
||||||
pos='pos')
|
|
||||||
|
|
||||||
(options, filenames) = parser.parse_args()
|
|
||||||
|
|
||||||
# ----- loop over input files ----- #
|
|
||||||
for name in filenames:
|
|
||||||
try:
|
|
||||||
h5f = damask.H5Table(name, new_file=False)
|
|
||||||
except:
|
|
||||||
continue
|
|
||||||
damask.util.report(scriptName, name)
|
|
||||||
|
|
||||||
# ----- read xyzArray from HDF5 file ----- #
|
|
||||||
xyzArray = h5f.get_data(options.pos)
|
|
||||||
|
|
||||||
# ----- figure out size and grid ----- #
|
|
||||||
coords, grid, N = getMeshFromXYZ(xyzArray, options.mode)
|
|
||||||
|
|
||||||
# ----- process data ----- #
|
|
||||||
rGrid = vtk.vtkRectilinearGrid()
|
|
||||||
# WARNING: list expansion does not work here as these are
|
|
||||||
# just pointers for a vtk instance. Simply put,
|
|
||||||
# DON't USE
|
|
||||||
# [<VTK_CONSTRUCTOR>] * <NUM_OF_ELEMENTS>
|
|
||||||
coordArray = [vtk.vtkDoubleArray(),
|
|
||||||
vtk.vtkDoubleArray(),
|
|
||||||
vtk.vtkDoubleArray()]
|
|
||||||
|
|
||||||
rGrid.SetDimensions(*grid)
|
|
||||||
for i, points in enumerate(coords):
|
|
||||||
for point in points:
|
|
||||||
coordArray[i].InsertNextValue(point)
|
|
||||||
|
|
||||||
rGrid.SetXCoordinates(coordArray[0])
|
|
||||||
rGrid.SetYCoordinates(coordArray[1])
|
|
||||||
rGrid.SetZCoordinates(coordArray[2])
|
|
||||||
|
|
||||||
# ----- output result ----- #
|
|
||||||
dirPath = os.path.split(name)[0]
|
|
||||||
if name:
|
|
||||||
writer = vtk.vtkXMLRectilinearGridWriter()
|
|
||||||
writer.SetCompressorTypeToZLib()
|
|
||||||
writer.SetDataModeToBinary()
|
|
||||||
# getting the name is a little bit tricky
|
|
||||||
vtkFileName = os.path.splitext(os.path.split(name)[1])[0]
|
|
||||||
vtkFileName += '_{}({})'.format(options.pos, options.mode)
|
|
||||||
vtkFileName += '.' + writer.GetDefaultFileExtension()
|
|
||||||
writer.SetFileName(os.path.join(dirPath, vtkFileName))
|
|
||||||
else:
|
|
||||||
writer = vtk.vtkDataSetWriter()
|
|
||||||
writer.SetHeader('# powered by '+scriptID)
|
|
||||||
writer.WriteToOutputStringOn()
|
|
||||||
|
|
||||||
if vtk.VTK_MAJOR_VERSION <= 5:
|
|
||||||
writer.SetInput(rGrid)
|
|
||||||
else:
|
|
||||||
writer.SetInputData(rGrid)
|
|
||||||
|
|
||||||
writer.Write()
|
|
||||||
|
|
@ -186,11 +186,11 @@ subroutine constitutive_init()
|
||||||
if (any(phase_kinematics == KINEMATICS_hydrogen_strain_ID)) call kinematics_hydrogen_strain_init(FILEUNIT)
|
if (any(phase_kinematics == KINEMATICS_hydrogen_strain_ID)) call kinematics_hydrogen_strain_init(FILEUNIT)
|
||||||
close(FILEUNIT)
|
close(FILEUNIT)
|
||||||
|
|
||||||
mainProcess: if (worldrank == 0) then
|
|
||||||
write(6,'(/,a)') ' <<<+- constitutive init -+>>>'
|
write(6,'(/,a)') ' <<<+- constitutive init -+>>>'
|
||||||
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
||||||
#include "compilation_info.f90"
|
#include "compilation_info.f90"
|
||||||
|
|
||||||
|
mainProcess: if (worldrank == 0) then
|
||||||
!--------------------------------------------------------------------------------------------------
|
!--------------------------------------------------------------------------------------------------
|
||||||
! write description file for constitutive output
|
! write description file for constitutive output
|
||||||
call IO_write_jobFile(FILEUNIT,'outputConstitutive')
|
call IO_write_jobFile(FILEUNIT,'outputConstitutive')
|
||||||
|
|
|
||||||
|
|
@ -72,8 +72,6 @@ subroutine damage_local_init(fileUnit)
|
||||||
damage, &
|
damage, &
|
||||||
damage_initialPhi, &
|
damage_initialPhi, &
|
||||||
material_partHomogenization
|
material_partHomogenization
|
||||||
use numerics,only: &
|
|
||||||
worldrank
|
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer(pInt), intent(in) :: fileUnit
|
integer(pInt), intent(in) :: fileUnit
|
||||||
|
|
@ -86,11 +84,9 @@ subroutine damage_local_init(fileUnit)
|
||||||
tag = '', &
|
tag = '', &
|
||||||
line = ''
|
line = ''
|
||||||
|
|
||||||
mainProcess: if (worldrank == 0) then
|
|
||||||
write(6,'(/,a)') ' <<<+- damage_'//DAMAGE_local_label//' init -+>>>'
|
write(6,'(/,a)') ' <<<+- damage_'//DAMAGE_local_label//' init -+>>>'
|
||||||
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
||||||
#include "compilation_info.f90"
|
#include "compilation_info.f90"
|
||||||
endif mainProcess
|
|
||||||
|
|
||||||
maxNinstance = int(count(damage_type == DAMAGE_local_ID),pInt)
|
maxNinstance = int(count(damage_type == DAMAGE_local_ID),pInt)
|
||||||
if (maxNinstance == 0_pInt) return
|
if (maxNinstance == 0_pInt) return
|
||||||
|
|
|
||||||
|
|
@ -26,19 +26,15 @@ subroutine damage_none_init()
|
||||||
use IO, only: &
|
use IO, only: &
|
||||||
IO_timeStamp
|
IO_timeStamp
|
||||||
use material
|
use material
|
||||||
use numerics, only: &
|
|
||||||
worldrank
|
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer(pInt) :: &
|
integer(pInt) :: &
|
||||||
homog, &
|
homog, &
|
||||||
NofMyHomog
|
NofMyHomog
|
||||||
|
|
||||||
mainProcess: if (worldrank == 0) then
|
|
||||||
write(6,'(/,a)') ' <<<+- damage_'//DAMAGE_none_label//' init -+>>>'
|
write(6,'(/,a)') ' <<<+- damage_'//DAMAGE_none_label//' init -+>>>'
|
||||||
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
||||||
#include "compilation_info.f90"
|
#include "compilation_info.f90"
|
||||||
endif mainProcess
|
|
||||||
|
|
||||||
initializeInstances: do homog = 1_pInt, material_Nhomogenization
|
initializeInstances: do homog = 1_pInt, material_Nhomogenization
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -77,8 +77,6 @@ subroutine damage_nonlocal_init(fileUnit)
|
||||||
damage, &
|
damage, &
|
||||||
damage_initialPhi, &
|
damage_initialPhi, &
|
||||||
material_partHomogenization
|
material_partHomogenization
|
||||||
use numerics,only: &
|
|
||||||
worldrank
|
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer(pInt), intent(in) :: fileUnit
|
integer(pInt), intent(in) :: fileUnit
|
||||||
|
|
@ -91,11 +89,9 @@ subroutine damage_nonlocal_init(fileUnit)
|
||||||
tag = '', &
|
tag = '', &
|
||||||
line = ''
|
line = ''
|
||||||
|
|
||||||
mainProcess: if (worldrank == 0) then
|
|
||||||
write(6,'(/,a)') ' <<<+- damage_'//DAMAGE_nonlocal_label//' init -+>>>'
|
write(6,'(/,a)') ' <<<+- damage_'//DAMAGE_nonlocal_label//' init -+>>>'
|
||||||
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
||||||
#include "compilation_info.f90"
|
#include "compilation_info.f90"
|
||||||
endif mainProcess
|
|
||||||
|
|
||||||
maxNinstance = int(count(damage_type == DAMAGE_nonlocal_ID),pInt)
|
maxNinstance = int(count(damage_type == DAMAGE_nonlocal_ID),pInt)
|
||||||
if (maxNinstance == 0_pInt) return
|
if (maxNinstance == 0_pInt) return
|
||||||
|
|
|
||||||
|
|
@ -100,8 +100,6 @@ subroutine homogenization_RGC_init(fileUnit)
|
||||||
FE_geomtype
|
FE_geomtype
|
||||||
use IO
|
use IO
|
||||||
use material
|
use material
|
||||||
use numerics, only: &
|
|
||||||
worldrank
|
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer(pInt), intent(in) :: fileUnit !< file pointer to material configuration
|
integer(pInt), intent(in) :: fileUnit !< file pointer to material configuration
|
||||||
|
|
@ -117,11 +115,9 @@ subroutine homogenization_RGC_init(fileUnit)
|
||||||
tag = '', &
|
tag = '', &
|
||||||
line = ''
|
line = ''
|
||||||
|
|
||||||
mainProcess: if (worldrank == 0) then
|
|
||||||
write(6,'(/,a)') ' <<<+- homogenization_'//HOMOGENIZATION_RGC_label//' init -+>>>'
|
write(6,'(/,a)') ' <<<+- homogenization_'//HOMOGENIZATION_RGC_label//' init -+>>>'
|
||||||
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
||||||
#include "compilation_info.f90"
|
#include "compilation_info.f90"
|
||||||
endif mainProcess
|
|
||||||
|
|
||||||
maxNinstance = int(count(homogenization_type == HOMOGENIZATION_RGC_ID),pInt)
|
maxNinstance = int(count(homogenization_type == HOMOGENIZATION_RGC_ID),pInt)
|
||||||
if (maxNinstance == 0_pInt) return
|
if (maxNinstance == 0_pInt) return
|
||||||
|
|
|
||||||
|
|
@ -62,8 +62,6 @@ subroutine homogenization_isostrain_init(fileUnit)
|
||||||
debug_levelBasic
|
debug_levelBasic
|
||||||
use IO
|
use IO
|
||||||
use material
|
use material
|
||||||
use numerics, only: &
|
|
||||||
worldrank
|
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer(pInt), intent(in) :: fileUnit
|
integer(pInt), intent(in) :: fileUnit
|
||||||
|
|
@ -80,11 +78,9 @@ subroutine homogenization_isostrain_init(fileUnit)
|
||||||
tag = '', &
|
tag = '', &
|
||||||
line = ''
|
line = ''
|
||||||
|
|
||||||
mainProcess: if (worldrank == 0) then
|
|
||||||
write(6,'(/,a)') ' <<<+- homogenization_'//HOMOGENIZATION_ISOSTRAIN_label//' init -+>>>'
|
write(6,'(/,a)') ' <<<+- homogenization_'//HOMOGENIZATION_ISOSTRAIN_label//' init -+>>>'
|
||||||
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
||||||
#include "compilation_info.f90"
|
#include "compilation_info.f90"
|
||||||
endif mainProcess
|
|
||||||
|
|
||||||
maxNinstance = count(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)
|
maxNinstance = count(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)
|
||||||
if (maxNinstance == 0) return
|
if (maxNinstance == 0) return
|
||||||
|
|
|
||||||
|
|
@ -29,19 +29,15 @@ subroutine homogenization_none_init()
|
||||||
use IO, only: &
|
use IO, only: &
|
||||||
IO_timeStamp
|
IO_timeStamp
|
||||||
use material
|
use material
|
||||||
use numerics, only: &
|
|
||||||
worldrank
|
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer(pInt) :: &
|
integer(pInt) :: &
|
||||||
homog, &
|
homog, &
|
||||||
NofMyHomog
|
NofMyHomog
|
||||||
|
|
||||||
mainProcess: if (worldrank == 0) then
|
|
||||||
write(6,'(/,a)') ' <<<+- homogenization_'//HOMOGENIZATION_NONE_label//' init -+>>>'
|
write(6,'(/,a)') ' <<<+- homogenization_'//HOMOGENIZATION_NONE_label//' init -+>>>'
|
||||||
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
||||||
#include "compilation_info.f90"
|
#include "compilation_info.f90"
|
||||||
endif mainProcess
|
|
||||||
|
|
||||||
initializeInstances: do homog = 1_pInt, material_Nhomogenization
|
initializeInstances: do homog = 1_pInt, material_Nhomogenization
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -84,8 +84,6 @@ subroutine hydrogenflux_cahnhilliard_init(fileUnit)
|
||||||
hydrogenflux_initialCh, &
|
hydrogenflux_initialCh, &
|
||||||
material_partHomogenization, &
|
material_partHomogenization, &
|
||||||
material_partPhase
|
material_partPhase
|
||||||
use numerics,only: &
|
|
||||||
worldrank
|
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer(pInt), intent(in) :: fileUnit
|
integer(pInt), intent(in) :: fileUnit
|
||||||
|
|
@ -98,11 +96,9 @@ subroutine hydrogenflux_cahnhilliard_init(fileUnit)
|
||||||
tag = '', &
|
tag = '', &
|
||||||
line = ''
|
line = ''
|
||||||
|
|
||||||
mainProcess: if (worldrank == 0) then
|
|
||||||
write(6,'(/,a)') ' <<<+- hydrogenflux_'//HYDROGENFLUX_cahnhilliard_label//' init -+>>>'
|
write(6,'(/,a)') ' <<<+- hydrogenflux_'//HYDROGENFLUX_cahnhilliard_label//' init -+>>>'
|
||||||
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
||||||
#include "compilation_info.f90"
|
#include "compilation_info.f90"
|
||||||
endif mainProcess
|
|
||||||
|
|
||||||
maxNinstance = int(count(hydrogenflux_type == HYDROGENFLUX_cahnhilliard_ID),pInt)
|
maxNinstance = int(count(hydrogenflux_type == HYDROGENFLUX_cahnhilliard_ID),pInt)
|
||||||
if (maxNinstance == 0_pInt) return
|
if (maxNinstance == 0_pInt) return
|
||||||
|
|
|
||||||
|
|
@ -27,19 +27,15 @@ subroutine hydrogenflux_isoconc_init()
|
||||||
use IO, only: &
|
use IO, only: &
|
||||||
IO_timeStamp
|
IO_timeStamp
|
||||||
use material
|
use material
|
||||||
use numerics, only: &
|
|
||||||
worldrank
|
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer(pInt) :: &
|
integer(pInt) :: &
|
||||||
homog, &
|
homog, &
|
||||||
NofMyHomog
|
NofMyHomog
|
||||||
|
|
||||||
mainProcess: if (worldrank == 0) then
|
|
||||||
write(6,'(/,a)') ' <<<+- hydrogenflux_'//HYDROGENFLUX_isoconc_label//' init -+>>>'
|
write(6,'(/,a)') ' <<<+- hydrogenflux_'//HYDROGENFLUX_isoconc_label//' init -+>>>'
|
||||||
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
||||||
#include "compilation_info.f90"
|
#include "compilation_info.f90"
|
||||||
endif mainProcess
|
|
||||||
|
|
||||||
initializeInstances: do homog = 1_pInt, material_Nhomogenization
|
initializeInstances: do homog = 1_pInt, material_Nhomogenization
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -81,8 +81,6 @@ subroutine kinematics_cleavage_opening_init(fileUnit)
|
||||||
KINEMATICS_cleavage_opening_ID, &
|
KINEMATICS_cleavage_opening_ID, &
|
||||||
material_Nphase, &
|
material_Nphase, &
|
||||||
MATERIAL_partPhase
|
MATERIAL_partPhase
|
||||||
use numerics,only: &
|
|
||||||
worldrank
|
|
||||||
use lattice, only: &
|
use lattice, only: &
|
||||||
lattice_maxNcleavageFamily, &
|
lattice_maxNcleavageFamily, &
|
||||||
lattice_NcleavageSystem
|
lattice_NcleavageSystem
|
||||||
|
|
@ -97,11 +95,9 @@ subroutine kinematics_cleavage_opening_init(fileUnit)
|
||||||
tag = '', &
|
tag = '', &
|
||||||
line = ''
|
line = ''
|
||||||
|
|
||||||
mainProcess: if (worldrank == 0) then
|
|
||||||
write(6,'(/,a)') ' <<<+- kinematics_'//KINEMATICS_cleavage_opening_LABEL//' init -+>>>'
|
write(6,'(/,a)') ' <<<+- kinematics_'//KINEMATICS_cleavage_opening_LABEL//' init -+>>>'
|
||||||
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
||||||
#include "compilation_info.f90"
|
#include "compilation_info.f90"
|
||||||
endif mainProcess
|
|
||||||
|
|
||||||
maxNinstance = int(count(phase_kinematics == KINEMATICS_cleavage_opening_ID),pInt)
|
maxNinstance = int(count(phase_kinematics == KINEMATICS_cleavage_opening_ID),pInt)
|
||||||
if (maxNinstance == 0_pInt) return
|
if (maxNinstance == 0_pInt) return
|
||||||
|
|
|
||||||
|
|
@ -81,8 +81,6 @@ subroutine kinematics_slipplane_opening_init(fileUnit)
|
||||||
KINEMATICS_slipplane_opening_ID, &
|
KINEMATICS_slipplane_opening_ID, &
|
||||||
material_Nphase, &
|
material_Nphase, &
|
||||||
MATERIAL_partPhase
|
MATERIAL_partPhase
|
||||||
use numerics,only: &
|
|
||||||
worldrank
|
|
||||||
use lattice, only: &
|
use lattice, only: &
|
||||||
lattice_maxNslipFamily, &
|
lattice_maxNslipFamily, &
|
||||||
lattice_NslipSystem
|
lattice_NslipSystem
|
||||||
|
|
@ -97,11 +95,9 @@ subroutine kinematics_slipplane_opening_init(fileUnit)
|
||||||
tag = '', &
|
tag = '', &
|
||||||
line = ''
|
line = ''
|
||||||
|
|
||||||
mainProcess: if (worldrank == 0) then
|
|
||||||
write(6,'(/,a)') ' <<<+- kinematics_'//KINEMATICS_slipplane_opening_LABEL//' init -+>>>'
|
write(6,'(/,a)') ' <<<+- kinematics_'//KINEMATICS_slipplane_opening_LABEL//' init -+>>>'
|
||||||
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
||||||
#include "compilation_info.f90"
|
#include "compilation_info.f90"
|
||||||
endif mainProcess
|
|
||||||
|
|
||||||
maxNinstance = int(count(phase_kinematics == KINEMATICS_slipplane_opening_ID),pInt)
|
maxNinstance = int(count(phase_kinematics == KINEMATICS_slipplane_opening_ID),pInt)
|
||||||
if (maxNinstance == 0_pInt) return
|
if (maxNinstance == 0_pInt) return
|
||||||
|
|
|
||||||
|
|
@ -71,8 +71,6 @@ subroutine kinematics_thermal_expansion_init(fileUnit)
|
||||||
KINEMATICS_thermal_expansion_ID, &
|
KINEMATICS_thermal_expansion_ID, &
|
||||||
material_Nphase, &
|
material_Nphase, &
|
||||||
MATERIAL_partPhase
|
MATERIAL_partPhase
|
||||||
use numerics,only: &
|
|
||||||
worldrank
|
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer(pInt), intent(in) :: fileUnit
|
integer(pInt), intent(in) :: fileUnit
|
||||||
|
|
@ -83,11 +81,9 @@ subroutine kinematics_thermal_expansion_init(fileUnit)
|
||||||
tag = '', &
|
tag = '', &
|
||||||
line = ''
|
line = ''
|
||||||
|
|
||||||
mainProcess: if (worldrank == 0) then
|
|
||||||
write(6,'(/,a)') ' <<<+- kinematics_'//KINEMATICS_thermal_expansion_LABEL//' init -+>>>'
|
write(6,'(/,a)') ' <<<+- kinematics_'//KINEMATICS_thermal_expansion_LABEL//' init -+>>>'
|
||||||
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
||||||
#include "compilation_info.f90"
|
#include "compilation_info.f90"
|
||||||
endif mainProcess
|
|
||||||
|
|
||||||
maxNinstance = int(count(phase_kinematics == KINEMATICS_thermal_expansion_ID),pInt)
|
maxNinstance = int(count(phase_kinematics == KINEMATICS_thermal_expansion_ID),pInt)
|
||||||
if (maxNinstance == 0_pInt) return
|
if (maxNinstance == 0_pInt) return
|
||||||
|
|
|
||||||
|
|
@ -71,8 +71,6 @@ subroutine kinematics_vacancy_strain_init(fileUnit)
|
||||||
KINEMATICS_vacancy_strain_ID, &
|
KINEMATICS_vacancy_strain_ID, &
|
||||||
material_Nphase, &
|
material_Nphase, &
|
||||||
MATERIAL_partPhase
|
MATERIAL_partPhase
|
||||||
use numerics,only: &
|
|
||||||
worldrank
|
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer(pInt), intent(in) :: fileUnit
|
integer(pInt), intent(in) :: fileUnit
|
||||||
|
|
@ -83,11 +81,9 @@ subroutine kinematics_vacancy_strain_init(fileUnit)
|
||||||
tag = '', &
|
tag = '', &
|
||||||
line = ''
|
line = ''
|
||||||
|
|
||||||
mainProcess: if (worldrank == 0) then
|
|
||||||
write(6,'(/,a)') ' <<<+- kinematics_'//KINEMATICS_vacancy_strain_LABEL//' init -+>>>'
|
write(6,'(/,a)') ' <<<+- kinematics_'//KINEMATICS_vacancy_strain_LABEL//' init -+>>>'
|
||||||
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
|
||||||
#include "compilation_info.f90"
|
#include "compilation_info.f90"
|
||||||
endif mainProcess
|
|
||||||
|
|
||||||
maxNinstance = int(count(phase_kinematics == KINEMATICS_vacancy_strain_ID),pInt)
|
maxNinstance = int(count(phase_kinematics == KINEMATICS_vacancy_strain_ID),pInt)
|
||||||
if (maxNinstance == 0_pInt) return
|
if (maxNinstance == 0_pInt) return
|
||||||
|
|
|
||||||
|
|
@ -96,19 +96,19 @@ module lattice
|
||||||
|
|
||||||
real(pReal), dimension(3+3,LATTICE_fcc_Nslip), parameter, private :: &
|
real(pReal), dimension(3+3,LATTICE_fcc_Nslip), parameter, private :: &
|
||||||
LATTICE_fcc_systemSlip = reshape(real([&
|
LATTICE_fcc_systemSlip = reshape(real([&
|
||||||
! Slip direction Plane normal
|
! Slip direction Plane normal ! SCHMID-BOAS notation
|
||||||
0, 1,-1, 1, 1, 1, &
|
0, 1,-1, 1, 1, 1, & ! B2
|
||||||
-1, 0, 1, 1, 1, 1, &
|
-1, 0, 1, 1, 1, 1, & ! B4
|
||||||
1,-1, 0, 1, 1, 1, &
|
1,-1, 0, 1, 1, 1, & ! B5
|
||||||
0,-1,-1, -1,-1, 1, &
|
0,-1,-1, -1,-1, 1, & ! C1
|
||||||
1, 0, 1, -1,-1, 1, &
|
1, 0, 1, -1,-1, 1, & ! C3
|
||||||
-1, 1, 0, -1,-1, 1, &
|
-1, 1, 0, -1,-1, 1, & ! C5
|
||||||
0,-1, 1, 1,-1,-1, &
|
0,-1, 1, 1,-1,-1, & ! A2
|
||||||
-1, 0,-1, 1,-1,-1, &
|
-1, 0,-1, 1,-1,-1, & ! A3
|
||||||
1, 1, 0, 1,-1,-1, &
|
1, 1, 0, 1,-1,-1, & ! A6
|
||||||
0, 1, 1, -1, 1,-1, &
|
0, 1, 1, -1, 1,-1, & ! D1
|
||||||
1, 0,-1, -1, 1,-1, &
|
1, 0,-1, -1, 1,-1, & ! D4
|
||||||
-1,-1, 0, -1, 1,-1 &
|
-1,-1, 0, -1, 1,-1 & ! D6
|
||||||
],pReal),[ 3_pInt + 3_pInt,LATTICE_fcc_Nslip]) !< Slip system <110>{111} directions. Sorted according to Eisenlohr & Hantcherli
|
],pReal),[ 3_pInt + 3_pInt,LATTICE_fcc_Nslip]) !< Slip system <110>{111} directions. Sorted according to Eisenlohr & Hantcherli
|
||||||
|
|
||||||
real(pReal), dimension(3+3,LATTICE_fcc_Ntwin), parameter, private :: &
|
real(pReal), dimension(3+3,LATTICE_fcc_Ntwin), parameter, private :: &
|
||||||
|
|
|
||||||
|
|
@ -1178,7 +1178,7 @@ end subroutine plastic_disloUCLA_dotState
|
||||||
function plastic_disloUCLA_postResults(Tstar_v,Temperature,ipc,ip,el)
|
function plastic_disloUCLA_postResults(Tstar_v,Temperature,ipc,ip,el)
|
||||||
use prec, only: &
|
use prec, only: &
|
||||||
tol_math_check, &
|
tol_math_check, &
|
||||||
dEq
|
dEq, dNeq0
|
||||||
use math, only: &
|
use math, only: &
|
||||||
pi
|
pi
|
||||||
use material, only: &
|
use material, only: &
|
||||||
|
|
@ -1445,9 +1445,13 @@ function plastic_disloUCLA_postResults(Tstar_v,Temperature,ipc,ip,el)
|
||||||
index_myFamily = sum(lattice_NslipSystem(1:f-1_pInt,ph)) ! at which index starts my family
|
index_myFamily = sum(lattice_NslipSystem(1:f-1_pInt,ph)) ! at which index starts my family
|
||||||
slipSystems2: do i = 1_pInt,plastic_disloUCLA_Nslip(f,instance)
|
slipSystems2: do i = 1_pInt,plastic_disloUCLA_Nslip(f,instance)
|
||||||
j = j + 1_pInt
|
j = j + 1_pInt
|
||||||
|
if (dNeq0(abs(dot_product(Tstar_v,lattice_Sslip_v(:,1,index_myFamily+i,ph))))) then
|
||||||
plastic_disloUCLA_postResults(c+j) = &
|
plastic_disloUCLA_postResults(c+j) = &
|
||||||
(3.0_pReal*lattice_mu(ph)*plastic_disloUCLA_burgersPerSlipSystem(j,instance))/&
|
(3.0_pReal*lattice_mu(ph)*plastic_disloUCLA_burgersPerSlipSystem(j,instance))/&
|
||||||
(16.0_pReal*pi*abs(dot_product(Tstar_v,lattice_Sslip_v(:,1,index_myFamily+i,ph))))
|
(16.0_pReal*pi*abs(dot_product(Tstar_v,lattice_Sslip_v(:,1,index_myFamily+i,ph))))
|
||||||
|
else
|
||||||
|
plastic_disloUCLA_postResults(c+j) = huge(1.0_pReal)
|
||||||
|
endif
|
||||||
plastic_disloUCLA_postResults(c+j)=min(plastic_disloUCLA_postResults(c+j),&
|
plastic_disloUCLA_postResults(c+j)=min(plastic_disloUCLA_postResults(c+j),&
|
||||||
state(instance)%mfp_slip(j,of))
|
state(instance)%mfp_slip(j,of))
|
||||||
enddo slipSystems2; enddo slipFamilies2
|
enddo slipSystems2; enddo slipFamilies2
|
||||||
|
|
|
||||||
20
src/prec.f90
20
src/prec.f90
|
|
@ -137,6 +137,7 @@ end subroutine prec_init
|
||||||
!> @brief equality comparison for float with double precision
|
!> @brief equality comparison for float with double precision
|
||||||
! replaces "==" but for certain (relative) tolerance. Counterpart to dNeq
|
! replaces "==" but for certain (relative) tolerance. Counterpart to dNeq
|
||||||
! https://randomascii.wordpress.com/2012/02/25/comparing-floating-point-numbers-2012-edition/
|
! https://randomascii.wordpress.com/2012/02/25/comparing-floating-point-numbers-2012-edition/
|
||||||
|
! AlmostEqualRelative
|
||||||
!--------------------------------------------------------------------------------------------------
|
!--------------------------------------------------------------------------------------------------
|
||||||
logical elemental pure function dEq(a,b,tol)
|
logical elemental pure function dEq(a,b,tol)
|
||||||
|
|
||||||
|
|
@ -153,6 +154,7 @@ end function dEq
|
||||||
!> @brief inequality comparison for float with double precision
|
!> @brief inequality comparison for float with double precision
|
||||||
! replaces "!=" but for certain (relative) tolerance. Counterpart to dEq
|
! replaces "!=" but for certain (relative) tolerance. Counterpart to dEq
|
||||||
! https://randomascii.wordpress.com/2012/02/25/comparing-floating-point-numbers-2012-edition/
|
! https://randomascii.wordpress.com/2012/02/25/comparing-floating-point-numbers-2012-edition/
|
||||||
|
! AlmostEqualRelative NOT
|
||||||
!--------------------------------------------------------------------------------------------------
|
!--------------------------------------------------------------------------------------------------
|
||||||
logical elemental pure function dNeq(a,b,tol)
|
logical elemental pure function dNeq(a,b,tol)
|
||||||
|
|
||||||
|
|
@ -167,33 +169,35 @@ end function dNeq
|
||||||
|
|
||||||
!--------------------------------------------------------------------------------------------------
|
!--------------------------------------------------------------------------------------------------
|
||||||
!> @brief equality to 0 comparison for float with double precision
|
!> @brief equality to 0 comparison for float with double precision
|
||||||
! replaces "==0" but for certain (absolute) tolerance. Counterpart to dNeq0
|
! replaces "==0" but everything not representable as a normal number is treated as 0. Counterpart to dNeq0
|
||||||
! https://randomascii.wordpress.com/2012/02/25/comparing-floating-point-numbers-2012-edition/
|
! https://de.mathworks.com/help/matlab/ref/realmin.html
|
||||||
|
! https://docs.oracle.com/cd/E19957-01/806-3568/ncg_math.html
|
||||||
!--------------------------------------------------------------------------------------------------
|
!--------------------------------------------------------------------------------------------------
|
||||||
logical elemental pure function dEq0(a,tol)
|
logical elemental pure function dEq0(a,tol)
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
real(pReal), intent(in) :: a
|
real(pReal), intent(in) :: a
|
||||||
real(pReal), intent(in), optional :: tol
|
real(pReal), intent(in), optional :: tol
|
||||||
real(pReal), parameter :: eps = 2.220446049250313E-16 ! DBL_EPSILON in C
|
real(pReal), parameter :: eps = 2.2250738585072014E-308 ! smallest non-denormalized number
|
||||||
|
|
||||||
dEq0 = merge(.True., .False.,abs(a) <= merge(tol,eps,present(tol))*10.0_pReal)
|
dEq0 = merge(.True., .False.,abs(a) <= merge(tol,eps,present(tol)))
|
||||||
end function dEq0
|
end function dEq0
|
||||||
|
|
||||||
|
|
||||||
!--------------------------------------------------------------------------------------------------
|
!--------------------------------------------------------------------------------------------------
|
||||||
!> @brief inequality to 0 comparison for float with double precision
|
!> @brief inequality to 0 comparison for float with double precision
|
||||||
! replaces "!=0" but for certain (absolute) tolerance. Counterpart to dEq0
|
! replaces "!=0" but everything not representable as a normal number is treated as 0. Counterpart to dEq0
|
||||||
! https://randomascii.wordpress.com/2012/02/25/comparing-floating-point-numbers-2012-edition/
|
! https://de.mathworks.com/help/matlab/ref/realmin.html
|
||||||
|
! https://docs.oracle.com/cd/E19957-01/806-3568/ncg_math.html
|
||||||
!--------------------------------------------------------------------------------------------------
|
!--------------------------------------------------------------------------------------------------
|
||||||
logical elemental pure function dNeq0(a,tol)
|
logical elemental pure function dNeq0(a,tol)
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
real(pReal), intent(in) :: a
|
real(pReal), intent(in) :: a
|
||||||
real(pReal), intent(in), optional :: tol
|
real(pReal), intent(in), optional :: tol
|
||||||
real(pReal), parameter :: eps = 2.220446049250313E-16 ! DBL_EPSILON in C
|
real(pReal), parameter :: eps = 2.2250738585072014E-308 ! smallest non-denormalized number
|
||||||
|
|
||||||
dNeq0 = merge(.False., .True.,abs(a) <= merge(tol,eps,present(tol))*10.0_pReal)
|
dNeq0 = merge(.False., .True.,abs(a) <= merge(tol,eps,present(tol)))
|
||||||
end function dNeq0
|
end function dNeq0
|
||||||
|
|
||||||
|
|
||||||
|
|
|
||||||
Loading…
Reference in New Issue