From owner-svn-ports-head@freebsd.org Wed Oct 17 01:02:20 2018 Return-Path: Delivered-To: svn-ports-head@mailman.ysv.freebsd.org Received: from mx1.freebsd.org (mx1.freebsd.org [IPv6:2610:1c1:1:606c::19:1]) by mailman.ysv.freebsd.org (Postfix) with ESMTP id C062610E6BBD; Wed, 17 Oct 2018 01:02:19 +0000 (UTC) (envelope-from yuri@FreeBSD.org) Received: from mxrelay.nyi.freebsd.org (mxrelay.nyi.freebsd.org [IPv6:2610:1c1:1:606c::19:3]) (using TLSv1.2 with cipher ECDHE-RSA-AES256-GCM-SHA384 (256/256 bits)) (Client CN "mxrelay.nyi.freebsd.org", Issuer "Let's Encrypt Authority X3" (verified OK)) by mx1.freebsd.org (Postfix) with ESMTPS id 7676B893AC; Wed, 17 Oct 2018 01:02:19 +0000 (UTC) (envelope-from yuri@FreeBSD.org) Received: from repo.freebsd.org (repo.freebsd.org [IPv6:2610:1c1:1:6068::e6a:0]) (using TLSv1.2 with cipher ECDHE-RSA-AES256-GCM-SHA384 (256/256 bits)) (Client did not present a certificate) by mxrelay.nyi.freebsd.org (Postfix) with ESMTPS id 7127B24619; Wed, 17 Oct 2018 01:02:19 +0000 (UTC) (envelope-from yuri@FreeBSD.org) Received: from repo.freebsd.org ([127.0.1.37]) by repo.freebsd.org (8.15.2/8.15.2) with ESMTP id w9H12JQC064855; Wed, 17 Oct 2018 01:02:19 GMT (envelope-from yuri@FreeBSD.org) Received: (from yuri@localhost) by repo.freebsd.org (8.15.2/8.15.2/Submit) id w9H12GG4062627; Wed, 17 Oct 2018 01:02:16 GMT (envelope-from yuri@FreeBSD.org) Message-Id: <201810170102.w9H12GG4062627@repo.freebsd.org> X-Authentication-Warning: repo.freebsd.org: yuri set sender to yuri@FreeBSD.org using -f From: Yuri Victorovich Date: Wed, 17 Oct 2018 01:02:16 +0000 (UTC) To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r482265 - in head/science: . avogadrolibs avogadrolibs/files X-SVN-Group: ports-head X-SVN-Commit-Author: yuri X-SVN-Commit-Paths: in head/science: . avogadrolibs avogadrolibs/files X-SVN-Commit-Revision: 482265 X-SVN-Commit-Repository: ports MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit X-BeenThere: svn-ports-head@freebsd.org X-Mailman-Version: 2.1.27 Precedence: list List-Id: SVN commit messages for the ports tree for head List-Unsubscribe: , List-Archive: List-Post: List-Help: List-Subscribe: , X-List-Received-Date: Wed, 17 Oct 2018 01:02:20 -0000 Author: yuri Date: Wed Oct 17 01:02:16 2018 New Revision: 482265 URL: https://svnweb.freebsd.org/changeset/ports/482265 Log: New port: science/avogadrolibs: Avogadro2 libraries for chemical editor and visualization applications Added: head/science/avogadrolibs/ - copied from r482264, head/science/avogadro/ head/science/avogadrolibs/files/patch-avogadro_qtplugins_importpqr_CMakeLists.txt (contents, props changed) head/science/avogadrolibs/files/patch-avogadro_qtplugins_plugindownloader_CMakeLists.txt (contents, props changed) head/science/avogadrolibs/files/patch-avogadro_rendering_ambientocclusionspheregeometry.cpp (contents, props changed) head/science/avogadrolibs/files/patch-avogadro_rendering_cylindergeometry.cpp (contents, props changed) head/science/avogadrolibs/files/patch-avogadro_rendering_meshgeometry.cpp (contents, props changed) head/science/avogadrolibs/files/patch-avogadro_rendering_spheregeometry.cpp (contents, props changed) head/science/avogadrolibs/files/patch-thirdparty_CMakeLists.txt (contents, props changed) Deleted: head/science/avogadrolibs/files/patch-CMakeLists.txt head/science/avogadrolibs/files/patch-libavogadro__src__camera.cpp head/science/avogadrolibs/files/patch-libavogadro__src__glpainter_p.cpp head/science/avogadrolibs/files/patch-libavogadro__src__glwidget.cpp head/science/avogadrolibs/files/patch-libavogadro__src__tools__selectrotatetool.cpp head/science/avogadrolibs/files/patch-libavogadro_src_extensions_crystallography_crystallographyextension.cpp Modified: head/science/Makefile head/science/avogadrolibs/Makefile head/science/avogadrolibs/distinfo head/science/avogadrolibs/pkg-descr head/science/avogadrolibs/pkg-plist Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Tue Oct 16 22:58:17 2018 (r482264) +++ head/science/Makefile Wed Oct 17 01:02:16 2018 (r482265) @@ -29,6 +29,7 @@ SUBDIR += atom SUBDIR += atompaw SUBDIR += avogadro + SUBDIR += avogadrolibs SUBDIR += bagel SUBDIR += bddsolve SUBDIR += bft Modified: head/science/avogadrolibs/Makefile ============================================================================== --- head/science/avogadro/Makefile Tue Oct 16 22:58:17 2018 (r482264) +++ head/science/avogadrolibs/Makefile Wed Oct 17 01:02:16 2018 (r482265) @@ -1,66 +1,28 @@ -# Created by: Troels Kofoed Jacobsen # $FreeBSD$ -PORTNAME= avogadro -PORTVERSION= 1.1.1 -PORTREVISION= 16 +PORTNAME= avogadrolibs +DISTVERSION= 1.91.0 CATEGORIES= science -MASTER_SITES= SF -MAINTAINER= kde@FreeBSD.org -COMMENT= Advanced molecular editor and viewer +MAINTAINER= yuri@FreeBSD.org +COMMENT= Avogadro2 libraries for chemical editor and visualization applications -LICENSE= GPLv2+ -LICENSE_FILE= ${WRKSRC}/COPYING +LICENSE= GPLv2 +LICENSE_FILE= ${WRKSRC}/LICENSE -BROKEN_armv6= fails to compile: eigen2/Eigen/src/Core/Assign.h: you mixed different numeric types in 'Eigen::ei_static_assert' -BROKEN_armv7= fails to compile: eigen2/Eigen/src/Core/Assign.h: you mixed different numeric types in 'Eigen::ei_static_assert' +LIB_DEPENDS= libjsoncpp.so:devel/jsoncpp \ + libMoleQueueClient.so:misc/molequeue \ + libmsym.so:science/libmsym \ + libsymspg.so:science/spglib -LIB_DEPENDS= libopenbabel.so:science/openbabel - -# We need to add a RUN_DEPENDS on eigen2, as the cmake file shiped with -# avogadro to use it, contains 'find_package(Eigen2 REQUIRED)'. -USES= cmake desktop-file-utils eigen:2,build,run pkgconfig qt:4 tar:bzip2 -USE_GL= glu gl -USE_QT= gui network opengl \ - linguisttools_build moc_build qmake_build rcc_build uic_build -CMAKE_ARGS= -DENABLE_GLSL=OFF \ - -DQT_MKSPECS_RELATIVE=share/qt4/mkspecs +USES= cmake:outsource compiler:c++11-lang eigen:3,build,run gl libarchive qt:5 # eigen needs to be 'run' because it is written into cmake files +USE_GITHUB= yes +GH_ACCOUNT= OpenChemistry +USE_QT= core concurrent gui network widgets buildtools_build qmake_build +USE_GL= gl glew glu USE_LDCONFIG= yes -CFLAGS+= -idirafter ${LOCALBASE}/include/eigen2 \ - -idirafter ${LOCALBASE}/include \ - -I${LOCALBASE}/include -LDFLAGS+= -L${LOCALBASE}/lib - -OPTIONS_DEFINE= PYTHON -OPTIONS_DEFAULT=PYTHON -OPTIONS_SUB= yes - -PYTHON_USES= python:2.7 -PYTHON_BUILD_DEPENDS= ${PYNUMPY} \ - ${PYTHON_PKGNAMEPREFIX}sip>0:devel/py-sip@${PY_FLAVOR} -PYTHON_LIB_DEPENDS= ${PY_BOOST} -PYTHON_RUN_DEPENDS= ${PYNUMPY} \ - ${PYTHON_PKGNAMEPREFIX}sip>0:devel/py-sip@${PY_FLAVOR} -PYTHON_CMAKE_ON= -DENABLE_PYTHON=ON \ - -DPYTHON_INCLUDE_DIR:PATH=${WRKDIR}/include/${PYTHON_VERSION} -PYTHON_CMAKE_OFF= -DENABLE_PYTHON=OFF - -post-patch: - @${REINPLACE_CMD} -e \ - '/FLAGS_RELEASE/s|^|#| ; \ - /PC_FILES/s|$${LIB_INSTALL_DIR}|libdata|' ${WRKSRC}/CMakeLists.txt - @${REINPLACE_CMD} -e \ - 's|share/man|man|' ${WRKSRC}/doc/CMakeLists.txt - -pre-configure-PYTHON-on: - @${MKDIR} ${WRKDIR}/include/${PYTHON_VERSION} - @${FIND} ${PYTHON_INCLUDEDIR} ! -name "pyport.h" -type f \ - -maxdepth 1 | ${XARGS} -J % ${LN} -sf % \ - ${WRKDIR}/include/${PYTHON_VERSION} - @${SED} -e 's|^#ifdef _PY_PORT_CTYPE_UTF8_ISSUE|#if 0|' \ - ${PYTHON_INCLUDEDIR}/pyport.h > \ - ${WRKDIR}/include/${PYTHON_VERSION}/pyport.h +post-install: + @${RM} -r ${STAGEDIR}${PREFIX}/share/doc .include Modified: head/science/avogadrolibs/distinfo ============================================================================== --- head/science/avogadro/distinfo Tue Oct 16 22:58:17 2018 (r482264) +++ head/science/avogadrolibs/distinfo Wed Oct 17 01:02:16 2018 (r482265) @@ -1,2 +1,3 @@ -SHA256 (avogadro-1.1.1.tar.bz2) = fe6f7bdea17a27a20be25b70d975145999aae9d90ef320217af2bc4d6e7a0a14 -SIZE (avogadro-1.1.1.tar.bz2) = 11118046 +TIMESTAMP = 1539728298 +SHA256 (OpenChemistry-avogadrolibs-1.91.0_GH0.tar.gz) = 752933c26b46dfbf12f7537b1f8dd9960a4fd29f0cccbed5b868b00474bb42af +SIZE (OpenChemistry-avogadrolibs-1.91.0_GH0.tar.gz) = 2706319 Added: head/science/avogadrolibs/files/patch-avogadro_qtplugins_importpqr_CMakeLists.txt ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/avogadrolibs/files/patch-avogadro_qtplugins_importpqr_CMakeLists.txt Wed Oct 17 01:02:16 2018 (r482265) @@ -0,0 +1,8 @@ +--- avogadro/qtplugins/importpqr/CMakeLists.txt.orig 2018-10-17 00:20:17 UTC ++++ avogadro/qtplugins/importpqr/CMakeLists.txt +@@ -17,4 +17,4 @@ avogadro_plugin(ImportPQR + "" + ) + +-target_link_libraries(ImportPQR LINK_PRIVATE ${Qt5Network_LIBRARIES} jsoncpp) ++target_link_libraries(ImportPQR LINK_PUBLIC ${CMAKE_INSTALL_PREFIX}/lib/libjsoncpp.so LINK_PRIVATE ${Qt5Network_LIBRARIES}) Added: head/science/avogadrolibs/files/patch-avogadro_qtplugins_plugindownloader_CMakeLists.txt ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/avogadrolibs/files/patch-avogadro_qtplugins_plugindownloader_CMakeLists.txt Wed Oct 17 01:02:16 2018 (r482265) @@ -0,0 +1,8 @@ +--- avogadro/qtplugins/plugindownloader/CMakeLists.txt.orig 2018-10-16 23:37:42 UTC ++++ avogadro/qtplugins/plugindownloader/CMakeLists.txt +@@ -20,4 +20,4 @@ avogadro_plugin(PluginDownloader + ) + + target_link_libraries(PluginDownloader LINK_PRIVATE ${Qt5Network_LIBRARIES} +- ${LIBARCHIVE_LIBRARIES} jsoncpp) ++ ${LIBARCHIVE_LIBRARIES} ${CMAKE_INSTALL_PREFIX}/lib/libjsoncpp.so) Added: head/science/avogadrolibs/files/patch-avogadro_rendering_ambientocclusionspheregeometry.cpp ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/avogadrolibs/files/patch-avogadro_rendering_ambientocclusionspheregeometry.cpp Wed Oct 17 01:02:16 2018 (r482265) @@ -0,0 +1,29 @@ +--- avogadro/rendering/ambientocclusionspheregeometry.cpp.orig 2018-10-16 22:25:02 UTC ++++ avogadro/rendering/ambientocclusionspheregeometry.cpp +@@ -930,7 +930,7 @@ public: + // draw + glDrawRangeElements(GL_TRIANGLES, 0, static_cast(m_numVertices), + static_cast(m_numIndices), GL_UNSIGNED_INT, +- reinterpret_cast(NULL)); ++ (const GLvoid*)nullptr); + + m_vbo.release(); + m_ibo.release(); +@@ -1004,7 +1004,7 @@ public: + // draw + glDrawRangeElements(GL_TRIANGLES, 0, static_cast(m_numVertices), + static_cast(m_numIndices), GL_UNSIGNED_INT, +- reinterpret_cast(NULL)); ++ (const GLvoid*)nullptr); + + m_vbo.release(); + m_ibo.release(); +@@ -1326,7 +1326,7 @@ void AmbientOcclusionSphereGeometry::ren + // Render the loaded spheres using the shader and bound VBO. + glDrawRangeElements(GL_TRIANGLES, 0, static_cast(d->numberOfVertices), + static_cast(d->numberOfIndices), GL_UNSIGNED_INT, +- reinterpret_cast(NULL)); ++ (const GLvoid*)nullptr); + + d->vbo.release(); + d->ibo.release(); Added: head/science/avogadrolibs/files/patch-avogadro_rendering_cylindergeometry.cpp ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/avogadrolibs/files/patch-avogadro_rendering_cylindergeometry.cpp Wed Oct 17 01:02:16 2018 (r482265) @@ -0,0 +1,11 @@ +--- avogadro/rendering/cylindergeometry.cpp.orig 2018-10-16 22:23:29 UTC ++++ avogadro/rendering/cylindergeometry.cpp +@@ -223,7 +223,7 @@ void CylinderGeometry::render(const Came + // Render the loaded spheres using the shader and bound VBO. + glDrawRangeElements(GL_TRIANGLES, 0, static_cast(d->numberOfVertices), + static_cast(d->numberOfIndices), GL_UNSIGNED_INT, +- reinterpret_cast(NULL)); ++ (const GLvoid*)nullptr); + + d->vbo.release(); + d->ibo.release(); Added: head/science/avogadrolibs/files/patch-avogadro_rendering_meshgeometry.cpp ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/avogadrolibs/files/patch-avogadro_rendering_meshgeometry.cpp Wed Oct 17 01:02:16 2018 (r482265) @@ -0,0 +1,11 @@ +--- avogadro/rendering/meshgeometry.cpp.orig 2018-10-16 22:24:31 UTC ++++ avogadro/rendering/meshgeometry.cpp +@@ -171,7 +171,7 @@ void MeshGeometry::render(const Camera& + glDrawRangeElements(GL_TRIANGLES, 0, + static_cast(d->numberOfVertices - 1), + static_cast(d->numberOfIndices), GL_UNSIGNED_INT, +- reinterpret_cast(NULL)); ++ (const GLvoid*)nullptr); + + d->vbo.release(); + d->ibo.release(); Added: head/science/avogadrolibs/files/patch-avogadro_rendering_spheregeometry.cpp ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/avogadrolibs/files/patch-avogadro_rendering_spheregeometry.cpp Wed Oct 17 01:02:16 2018 (r482265) @@ -0,0 +1,11 @@ +--- avogadro/rendering/spheregeometry.cpp.orig 2018-10-16 22:26:03 UTC ++++ avogadro/rendering/spheregeometry.cpp +@@ -196,7 +196,7 @@ void SphereGeometry::render(const Camera + // Render the loaded spheres using the shader and bound VBO. + glDrawRangeElements(GL_TRIANGLES, 0, static_cast(d->numberOfVertices), + static_cast(d->numberOfIndices), GL_UNSIGNED_INT, +- reinterpret_cast(NULL)); ++ (const GLvoid*)nullptr); + + d->vbo.release(); + d->ibo.release(); Added: head/science/avogadrolibs/files/patch-thirdparty_CMakeLists.txt ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/avogadrolibs/files/patch-thirdparty_CMakeLists.txt Wed Oct 17 01:02:16 2018 (r482265) @@ -0,0 +1,7 @@ +--- thirdparty/CMakeLists.txt.orig 2018-10-16 23:17:59 UTC ++++ thirdparty/CMakeLists.txt +@@ -1,3 +1,3 @@ +-add_subdirectory(jsoncpp) ++#add_subdirectory(jsoncpp) + add_subdirectory(struct) + add_subdirectory(libgwavi) Modified: head/science/avogadrolibs/pkg-descr ============================================================================== --- head/science/avogadro/pkg-descr Tue Oct 16 22:58:17 2018 (r482264) +++ head/science/avogadrolibs/pkg-descr Wed Oct 17 01:02:16 2018 (r482265) @@ -1,6 +1,24 @@ -Avogadro is an advanced molecular editor designed for cross-platform use in -computational chemistry, molecular modeling, bioinformatics, materials science, -and related areas. It offers flexible rendering and a powerful plugin -architecture. +Libraries that are a foundation of the Avogadro 2 project. -WWW: http://avogadro.cc/ +Avogadro 2 is a chemical editor and visualization application, it is also a set +of reusable software libraries written in C++ using principles of modularity for +maximum reuse. The development of the first generation Avogadro application and +library is documented in our paper, and this remains the preferred method of +citation at present. The motivation for rewriting Avogadro, along with +improvements and changes made in Avogadro 2 are summarized in our Source +article. We provide a set of permissively licensed, open source, cross platform +software components in the Avogadro 2 libraries, along with an end-user +application with full source code, and binaries. + +The library features updated and improved rendering, where we built upon the +abstraction provided by previous API, but implemented a simple scene graph. This +makes use of features such as impostor sphere rendering, resulting in +significant rendering speed improvements while improving the quality of the +visualization. The core is built for scalability, looking to enable the analysis +of larger chemical structures and simulations being produced by computational +chemistry codes today. Emphasis has also been placed on making it even easier to +extend, using simple Python scripts to add simulation input capabilities, and +data input/output along with access to full-blown C++ plugin APIs where more +control is required. + +WWW: https://www.openchemistry.org/projects/avogadro2/ Modified: head/science/avogadrolibs/pkg-plist ============================================================================== --- head/science/avogadro/pkg-plist Tue Oct 16 22:58:17 2018 (r482264) +++ head/science/avogadrolibs/pkg-plist Wed Oct 17 01:02:16 2018 (r482265) @@ -1,1150 +1,210 @@ -bin/avogadro -bin/avopkg -include/avogadro/animation.h -include/avogadro/atom.h -include/avogadro/bond.h -include/avogadro/camera.h -include/avogadro/color.h -include/avogadro/color3f.h -include/avogadro/colorbutton.h -include/avogadro/cube.h -include/avogadro/dockextension.h -include/avogadro/dockwidget.h -include/avogadro/elementtranslator.h -include/avogadro/engine.h -include/avogadro/extension.h -include/avogadro/fragment.h -include/avogadro/glhit.h -include/avogadro/global.h -include/avogadro/glwidget.h -include/avogadro/idlist.h -include/avogadro/mesh.h -include/avogadro/meshgenerator.h -include/avogadro/molecule.h -include/avogadro/moleculefile.h -include/avogadro/navigate.h -include/avogadro/neighborlist.h -include/avogadro/obeigenconv.h -include/avogadro/painter.h -include/avogadro/painterdevice.h -include/avogadro/periodictableview.h -include/avogadro/plotaxis.h -include/avogadro/plotobject.h -include/avogadro/plotpoint.h -include/avogadro/plotwidget.h -include/avogadro/plugin.h -include/avogadro/pluginmanager.h -include/avogadro/primitive.h -include/avogadro/primitivelist.h -include/avogadro/protein.h -%%PYTHON%%include/avogadro/pythonerror.h -%%PYTHON%%include/avogadro/pythoninterpreter.h -%%PYTHON%%include/avogadro/pythonscript.h -include/avogadro/residue.h -include/avogadro/textmatrixeditor.h -include/avogadro/tool.h -include/avogadro/toolgroup.h -include/avogadro/undosequence.h -include/avogadro/zmatrix.h -lib/avogadro/1_1/AvogadroUse.cmake -lib/avogadro/1_1/cmake/FindEigen2.cmake -lib/avogadro/1_1/cmake/FindEigen3.cmake -lib/avogadro/1_1/cmake/FindGLEW.cmake -lib/avogadro/1_1/colors/atomindexcolor.so -lib/avogadro/1_1/colors/chargecolor.so -lib/avogadro/1_1/colors/customcolor.so -lib/avogadro/1_1/colors/distancecolor.so -lib/avogadro/1_1/colors/residuecolor.so -lib/avogadro/1_1/colors/smartscolor.so -lib/avogadro/1_1/engines/axesengine.so -lib/avogadro/1_1/engines/cartoonengine.so -lib/avogadro/1_1/engines/dipoleengine.so -lib/avogadro/1_1/engines/forceengine.so -lib/avogadro/1_1/engines/hbondengine.so -lib/avogadro/1_1/engines/labelengine.so -lib/avogadro/1_1/engines/polygonengine.so -lib/avogadro/1_1/engines/qtaimengine.so -lib/avogadro/1_1/engines/ribbonengine.so -lib/avogadro/1_1/engines/ringengine.so -lib/avogadro/1_1/engines/simplewireengine.so -lib/avogadro/1_1/engines/sphereengine.so -lib/avogadro/1_1/engines/stickengine.so -lib/avogadro/1_1/engines/surfaceengine.so -lib/avogadro/1_1/engines/wireengine.so -lib/avogadro/1_1/extensions/animationextension.so -lib/avogadro/1_1/extensions/cartesianextension.so -lib/avogadro/1_1/extensions/crystallographyextension.so -lib/avogadro/1_1/extensions/fileimportextension.so -lib/avogadro/1_1/extensions/forcefieldextension.so -lib/avogadro/1_1/extensions/gamessextension.so -lib/avogadro/1_1/extensions/gl2psextension.so -lib/avogadro/1_1/extensions/h2methylextension.so -lib/avogadro/1_1/extensions/hydrogensextension.so -lib/avogadro/1_1/extensions/inputfileextension.so -lib/avogadro/1_1/extensions/insertdnaextension.so -lib/avogadro/1_1/extensions/insertfragmentextension.so -lib/avogadro/1_1/extensions/insertpeptideextension.so -lib/avogadro/1_1/extensions/invertchiralextension.so -lib/avogadro/1_1/extensions/molecularpropextension.so -lib/avogadro/1_1/extensions/networkfetchextension.so 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-%%DATADIR%%/crystals/zeolites/AWO.cif -%%DATADIR%%/crystals/zeolites/AWW.cif -%%DATADIR%%/crystals/zeolites/BCT.cif -%%DATADIR%%/crystals/zeolites/BEA.cif -%%DATADIR%%/crystals/zeolites/BEC.cif -%%DATADIR%%/crystals/zeolites/BIK.cif -%%DATADIR%%/crystals/zeolites/BOF.cif -%%DATADIR%%/crystals/zeolites/BOG.cif -%%DATADIR%%/crystals/zeolites/BPH.cif -%%DATADIR%%/crystals/zeolites/BRE.cif -%%DATADIR%%/crystals/zeolites/BSV.cif -%%DATADIR%%/crystals/zeolites/CAN.cif -%%DATADIR%%/crystals/zeolites/CAS.cif -%%DATADIR%%/crystals/zeolites/CDO.cif -%%DATADIR%%/crystals/zeolites/CFI.cif -%%DATADIR%%/crystals/zeolites/CGF.cif -%%DATADIR%%/crystals/zeolites/CGS.cif -%%DATADIR%%/crystals/zeolites/CHA.cif -%%DATADIR%%/crystals/zeolites/CHI.cif -%%DATADIR%%/crystals/zeolites/CLO.cif -%%DATADIR%%/crystals/zeolites/CON.cif -%%DATADIR%%/crystals/zeolites/CZP.cif -%%DATADIR%%/crystals/zeolites/DAC.cif -%%DATADIR%%/crystals/zeolites/DDR.cif -%%DATADIR%%/crystals/zeolites/DFO.cif -%%DATADIR%%/crystals/zeolites/DFT.cif -%%DATADIR%%/crystals/zeolites/DOH.cif -%%DATADIR%%/crystals/zeolites/DON.cif -%%DATADIR%%/crystals/zeolites/EAB.cif -%%DATADIR%%/crystals/zeolites/EDI.cif -%%DATADIR%%/crystals/zeolites/EMT.cif -%%DATADIR%%/crystals/zeolites/EON.cif -%%DATADIR%%/crystals/zeolites/EPI.cif -%%DATADIR%%/crystals/zeolites/ERI.cif -%%DATADIR%%/crystals/zeolites/ESV.cif -%%DATADIR%%/crystals/zeolites/ETR.cif -%%DATADIR%%/crystals/zeolites/EUO.cif -%%DATADIR%%/crystals/zeolites/EZT.cif -%%DATADIR%%/crystals/zeolites/FAR.cif -%%DATADIR%%/crystals/zeolites/FAU.cif -%%DATADIR%%/crystals/zeolites/FER.cif -%%DATADIR%%/crystals/zeolites/FRA.cif -%%DATADIR%%/crystals/zeolites/GIS.cif -%%DATADIR%%/crystals/zeolites/GIU.cif -%%DATADIR%%/crystals/zeolites/GME.cif -%%DATADIR%%/crystals/zeolites/GON.cif -%%DATADIR%%/crystals/zeolites/GOO.cif -%%DATADIR%%/crystals/zeolites/HEU.cif -%%DATADIR%%/crystals/zeolites/IFR.cif -%%DATADIR%%/crystals/zeolites/IHW.cif -%%DATADIR%%/crystals/zeolites/IMF.cif -%%DATADIR%%/crystals/zeolites/IRR.cif -%%DATADIR%%/crystals/zeolites/ISV.cif -%%DATADIR%%/crystals/zeolites/ITE.cif -%%DATADIR%%/crystals/zeolites/ITH.cif -%%DATADIR%%/crystals/zeolites/ITR.cif -%%DATADIR%%/crystals/zeolites/ITV.cif -%%DATADIR%%/crystals/zeolites/ITW.cif -%%DATADIR%%/crystals/zeolites/IWR.cif -%%DATADIR%%/crystals/zeolites/IWS.cif -%%DATADIR%%/crystals/zeolites/IWV.cif -%%DATADIR%%/crystals/zeolites/IWW.cif -%%DATADIR%%/crystals/zeolites/JBW.cif -%%DATADIR%%/crystals/zeolites/JRY.cif -%%DATADIR%%/crystals/zeolites/KFI.cif -%%DATADIR%%/crystals/zeolites/LAU.cif -%%DATADIR%%/crystals/zeolites/LEV.cif -%%DATADIR%%/crystals/zeolites/LIO.cif -%%DATADIR%%/crystals/zeolites/LIT.cif -%%DATADIR%%/crystals/zeolites/LOS.cif -%%DATADIR%%/crystals/zeolites/LOV.cif -%%DATADIR%%/crystals/zeolites/LTA.cif -%%DATADIR%%/crystals/zeolites/LTF.cif -%%DATADIR%%/crystals/zeolites/LTL.cif -%%DATADIR%%/crystals/zeolites/LTN.cif -%%DATADIR%%/crystals/zeolites/MAR.cif -%%DATADIR%%/crystals/zeolites/MAZ.cif -%%DATADIR%%/crystals/zeolites/MEI.cif -%%DATADIR%%/crystals/zeolites/MEL.cif -%%DATADIR%%/crystals/zeolites/MEP.cif -%%DATADIR%%/crystals/zeolites/MER.cif -%%DATADIR%%/crystals/zeolites/MFI.cif -%%DATADIR%%/crystals/zeolites/MFS.cif -%%DATADIR%%/crystals/zeolites/MON.cif -%%DATADIR%%/crystals/zeolites/MOR.cif -%%DATADIR%%/crystals/zeolites/MOZ.cif -%%DATADIR%%/crystals/zeolites/MRE.cif -%%DATADIR%%/crystals/zeolites/MSE.cif -%%DATADIR%%/crystals/zeolites/MSO.cif -%%DATADIR%%/crystals/zeolites/MTF.cif -%%DATADIR%%/crystals/zeolites/MTN.cif -%%DATADIR%%/crystals/zeolites/MTT.cif -%%DATADIR%%/crystals/zeolites/MTW.cif -%%DATADIR%%/crystals/zeolites/MVY.cif -%%DATADIR%%/crystals/zeolites/MWW.cif -%%DATADIR%%/crystals/zeolites/NAB.cif -%%DATADIR%%/crystals/zeolites/NAT.cif -%%DATADIR%%/crystals/zeolites/NES.cif -%%DATADIR%%/crystals/zeolites/NON.cif -%%DATADIR%%/crystals/zeolites/NPO.cif -%%DATADIR%%/crystals/zeolites/NSI.cif -%%DATADIR%%/crystals/zeolites/OBW.cif -%%DATADIR%%/crystals/zeolites/OFF.cif -%%DATADIR%%/crystals/zeolites/OSI.cif -%%DATADIR%%/crystals/zeolites/OSO.cif -%%DATADIR%%/crystals/zeolites/OWE.cif -%%DATADIR%%/crystals/zeolites/PAR.cif -%%DATADIR%%/crystals/zeolites/PAU.cif -%%DATADIR%%/crystals/zeolites/PHI.cif -%%DATADIR%%/crystals/zeolites/PON.cif -%%DATADIR%%/crystals/zeolites/PUN.cif -%%DATADIR%%/crystals/zeolites/RHO.cif -%%DATADIR%%/crystals/zeolites/RON.cif -%%DATADIR%%/crystals/zeolites/RRO.cif -%%DATADIR%%/crystals/zeolites/RSN.cif -%%DATADIR%%/crystals/zeolites/RTE.cif -%%DATADIR%%/crystals/zeolites/RTH.cif -%%DATADIR%%/crystals/zeolites/RUT.cif -%%DATADIR%%/crystals/zeolites/RWR.cif -%%DATADIR%%/crystals/zeolites/RWY.cif -%%DATADIR%%/crystals/zeolites/SAF.cif -%%DATADIR%%/crystals/zeolites/SAO.cif -%%DATADIR%%/crystals/zeolites/SAS.cif -%%DATADIR%%/crystals/zeolites/SAT.cif -%%DATADIR%%/crystals/zeolites/SAV.cif -%%DATADIR%%/crystals/zeolites/SBE.cif -%%DATADIR%%/crystals/zeolites/SBN.cif -%%DATADIR%%/crystals/zeolites/SBS.cif -%%DATADIR%%/crystals/zeolites/SBT.cif -%%DATADIR%%/crystals/zeolites/SFE.cif -%%DATADIR%%/crystals/zeolites/SFF.cif -%%DATADIR%%/crystals/zeolites/SFG.cif -%%DATADIR%%/crystals/zeolites/SFH.cif -%%DATADIR%%/crystals/zeolites/SFN.cif -%%DATADIR%%/crystals/zeolites/SFO.cif -%%DATADIR%%/crystals/zeolites/SFS.cif -%%DATADIR%%/crystals/zeolites/SGT.cif -%%DATADIR%%/crystals/zeolites/SIV.cif -%%DATADIR%%/crystals/zeolites/SOD.cif -%%DATADIR%%/crystals/zeolites/SOF.cif -%%DATADIR%%/crystals/zeolites/SOS.cif -%%DATADIR%%/crystals/zeolites/SSF.cif -%%DATADIR%%/crystals/zeolites/SSY.cif -%%DATADIR%%/crystals/zeolites/STF.cif -%%DATADIR%%/crystals/zeolites/STI.cif -%%DATADIR%%/crystals/zeolites/STO.cif -%%DATADIR%%/crystals/zeolites/STT.cif -%%DATADIR%%/crystals/zeolites/STW.cif -%%DATADIR%%/crystals/zeolites/SVR.cif -%%DATADIR%%/crystals/zeolites/SZR.cif -%%DATADIR%%/crystals/zeolites/TER.cif -%%DATADIR%%/crystals/zeolites/THO.cif -%%DATADIR%%/crystals/zeolites/TOL.cif -%%DATADIR%%/crystals/zeolites/TON.cif -%%DATADIR%%/crystals/zeolites/TSC.cif -%%DATADIR%%/crystals/zeolites/TUN.cif -%%DATADIR%%/crystals/zeolites/UEI.cif -%%DATADIR%%/crystals/zeolites/UFI.cif -%%DATADIR%%/crystals/zeolites/UOS.cif -%%DATADIR%%/crystals/zeolites/UOZ.cif -%%DATADIR%%/crystals/zeolites/USI.cif -%%DATADIR%%/crystals/zeolites/UTL.cif -%%DATADIR%%/crystals/zeolites/UWY.cif -%%DATADIR%%/crystals/zeolites/VET.cif -%%DATADIR%%/crystals/zeolites/VFI.cif -%%DATADIR%%/crystals/zeolites/VNI.cif -%%DATADIR%%/crystals/zeolites/VSV.cif -%%DATADIR%%/crystals/zeolites/WEI.cif -%%DATADIR%%/crystals/zeolites/WEN.cif -%%DATADIR%%/crystals/zeolites/YUG.cif -%%DATADIR%%/crystals/zeolites/ZON.cif -%%DATADIR%%/crystals/zeolites/ZSM-5.cif -%%DATADIR%%/fragments/alcohols/2-aminoethanol.cml -%%DATADIR%%/fragments/alcohols/but-2-yne-1_4-diol.cml -%%DATADIR%%/fragments/alcohols/cyclohexanol.cml -%%DATADIR%%/fragments/alcohols/cyclopentanol.cml -%%DATADIR%%/fragments/alcohols/ethane-1_2-diol.cml -%%DATADIR%%/fragments/alcohols/ethanol.cml -%%DATADIR%%/fragments/alcohols/methanol.cml -%%DATADIR%%/fragments/alcohols/propan-1-ol.cml -%%DATADIR%%/fragments/alcohols/propan-2-ol.cml -%%DATADIR%%/fragments/alcohols/propane-1_2_3-triol.cml -%%DATADIR%%/fragments/aldehydes/acetaldehyde.cml -%%DATADIR%%/fragments/aldehydes/formaldehyde.cml -%%DATADIR%%/fragments/alkanes/2-methylpropane.cml -%%DATADIR%%/fragments/alkanes/butane.cml -%%DATADIR%%/fragments/alkanes/decane.cml -%%DATADIR%%/fragments/alkanes/dodecane.cml -%%DATADIR%%/fragments/alkanes/eicosane.cml -%%DATADIR%%/fragments/alkanes/ethane.cml -%%DATADIR%%/fragments/alkanes/heptane.cml -%%DATADIR%%/fragments/alkanes/hexadecane.cml -%%DATADIR%%/fragments/alkanes/hexane.cml -%%DATADIR%%/fragments/alkanes/methane.cml -%%DATADIR%%/fragments/alkanes/nonane.cml -%%DATADIR%%/fragments/alkanes/octane.cml -%%DATADIR%%/fragments/alkanes/pentadecane.cml -%%DATADIR%%/fragments/alkanes/pentane.cml -%%DATADIR%%/fragments/alkanes/propane.cml -%%DATADIR%%/fragments/alkanes/tetracosane.cml -%%DATADIR%%/fragments/alkanes/tetradecane.cml -%%DATADIR%%/fragments/alkanes/tridecane.cml -%%DATADIR%%/fragments/alkanes/undecane.cml -%%DATADIR%%/fragments/alkenes/2-methylbut-2-ene.cml -%%DATADIR%%/fragments/alkenes/2-methylbuta-1_3-diene.cml -%%DATADIR%%/fragments/alkenes/3E-penta-1_3-diene.cml -%%DATADIR%%/fragments/alkenes/3Z-penta-1_3-diene.cml -%%DATADIR%%/fragments/alkenes/3Z_3-ethylhepta-1_3-diene.cml -%%DATADIR%%/fragments/alkenes/E-but-2-ene.cml -%%DATADIR%%/fragments/alkenes/E-hept-2-ene.cml -%%DATADIR%%/fragments/alkenes/E-hept-3-ene.cml -%%DATADIR%%/fragments/alkenes/E-hex-2-ene.cml -%%DATADIR%%/fragments/alkenes/E-hex-3-ene.cml -%%DATADIR%%/fragments/alkenes/E-oct-2-ene.cml -%%DATADIR%%/fragments/alkenes/E-oct-3-ene.cml -%%DATADIR%%/fragments/alkenes/E-oct-4-ene.cml -%%DATADIR%%/fragments/alkenes/E-pent-2-ene.cml -%%DATADIR%%/fragments/alkenes/Z-but-2-ene.cml -%%DATADIR%%/fragments/alkenes/Z-hept-2-ene.cml -%%DATADIR%%/fragments/alkenes/Z-hept-3-ene.cml -%%DATADIR%%/fragments/alkenes/Z-hex-2-ene.cml -%%DATADIR%%/fragments/alkenes/Z-hex-3-ene.cml -%%DATADIR%%/fragments/alkenes/Z-oct-2-ene.cml -%%DATADIR%%/fragments/alkenes/Z-oct-3-ene.cml -%%DATADIR%%/fragments/alkenes/Z-oct-4-ene.cml -%%DATADIR%%/fragments/alkenes/Z-pent-2-ene.cml -%%DATADIR%%/fragments/alkenes/but-1-ene.cml -%%DATADIR%%/fragments/alkenes/ethene.cml -%%DATADIR%%/fragments/alkenes/hept-1-ene.cml -%%DATADIR%%/fragments/alkenes/hex-1-ene.cml -%%DATADIR%%/fragments/alkenes/oct-1-ene.cml -%%DATADIR%%/fragments/alkenes/pent-1-ene.cml -%%DATADIR%%/fragments/alkenes/propene.cml -%%DATADIR%%/fragments/alkynes/acetylene.cml -%%DATADIR%%/fragments/alkynes/propyne.cml -%%DATADIR%%/fragments/amides/N_N-dimethylacetamide.cml -%%DATADIR%%/fragments/amides/N_N-dimethylformamide.cml -%%DATADIR%%/fragments/amides/acetamide.cml -%%DATADIR%%/fragments/amides/ethyl_carbamate.cml -%%DATADIR%%/fragments/amides/oxamide.cml -%%DATADIR%%/fragments/amines/1H-azepine.cml -%%DATADIR%%/fragments/amines/2-aminopropane.cml -%%DATADIR%%/fragments/amines/S-sec-butylamine.cml -%%DATADIR%%/fragments/amines/ammonia.cml -%%DATADIR%%/fragments/amines/azepane.cml -%%DATADIR%%/fragments/amines/diethylamine.cml -%%DATADIR%%/fragments/amines/dimethylamine.cml -%%DATADIR%%/fragments/amines/ethylamine.cml -%%DATADIR%%/fragments/amines/methylamine.cml -%%DATADIR%%/fragments/amines/piperazine.cml -%%DATADIR%%/fragments/amines/piperidine.cml -%%DATADIR%%/fragments/amines/pyrrolidine.cml -%%DATADIR%%/fragments/amines/tert-butylamine.cml -%%DATADIR%%/fragments/amines/triethylamine.cml -%%DATADIR%%/fragments/amines/triethylenediamine.cml -%%DATADIR%%/fragments/amines/trimethylamine.cml *** DIFF OUTPUT TRUNCATED AT 1000 LINES ***