Main.Build History
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(:title Build Instructions:)
(:title Build:)
III Test
III Run
- Install CMake (http://www.cmake.org)
- Install the Open Source verion of Qt (http://www.trolltech.com/products/qt); Qt has to be installed before VTK because VTK needs some Qt libraries.
- Install VTK 5.x (http://www.vtk.org)
- if you build from source make sure the following parameters are set to
ON
- if you build from source make sure the following parameters are set to
- Install Qt (http://www.trolltech.com/products/qt); Qt has to be installed before VTK because VTK needs some Qt libraries.
- Install VTK 5.x (http://www.vtk.org)
- build VTK from source and make sure the following parameters are set to
ON
- build VTK from source and make sure the following parameters are set to
- Install OpenBabel 2.x libraries (http://openbabel.sourceforge.net)
- If you are building on Windows with MinGW check out the OpenBabel OS specific issues below.
- Install OpenInventor and Molecular Inventor
- Any implementation of OpenInventor 2.x will work; you can get an open source version here (Coin3D): http://www.coin3d.org
- Note that in case you want to build OpenMOIV (or any program requiring coin) you also have to have in the
PATH
the directory where coin-config resides. In case Coin3D is installed as a framework on Mac OS this is not required.
- Note that in case you want to build OpenMOIV (or any program requiring coin) you also have to have in the
- An open source implementation of Molecular Inventor(OpenMOIV) can be downloaded here: http://www.tecn.upf.es/openMOIV
- When building OpenMOIV on Linux/MinGW/VC++ make sure you set the OIV_DIR environment variable to the installation dir of Coin3D (where the include and lib dirs are) e.g.
export OIV_DIR=/usr/local
You do not need to do this on Mac OS X if you installed Coin3D as a framework (which is the default). - Make sure you read the build information for OpenMOIV to undestand how to deal with fonts on different platform.
On MinGW you need to make sure that the gettimeofday
function is available (check in include/sys/time.h); in case it's not then download the latest mingw-runtime environment or have a look at the OpenBabel build page.
- Install OpenBabel 2.x libraries (http://openbabel.sourceforge.net)
- If you are building on Windows with MinGW check out the OpenBabel OS specific issues below.
- Install OpenInventor and Molecular Inventor
- Any implementation of OpenInventor 2.x will work; you can get an open source version here (Coin3D): http://www.coin3d.org
- Note that in case you want to build OpenMOIV (or any program requiring Coin3D) you also have to have in the
PATH
the directory where thecoin-config
file resides. In case Coin3D is installed as a framework on Mac OS this is not required.
- Note that in case you want to build OpenMOIV (or any program requiring Coin3D) you also have to have in the
- An open source implementation of Molecular Inventor (OpenMOIV) can be downloaded here: http://www.tecn.upf.es/openMOIV
- When building OpenMOIV on Linux/MinGW/VC++ make sure you set the
OIV_DIR
environment variable to the installation directory of Coin3D (where the include and lib dirs are) e.g.export OIV_DIR=/usr/local
You do not need to do this on Mac OS X if you installed Coin3D as a framework (which is the default). - Make sure you read the build information for OpenMOIV to undestand how to deal with fonts on different platforms.
When building with MinGW you need to make sure that the gettimeofday
function is available (check in include/sys/time.h
); in case it is not then download the latest mingw-runtime
environment or have a look at the OpenBabel build page.
- Uncompress the molekel source archive,
cd
to the top level distribution dir and create acmakebuild
folder:
These build instruction are useful only if you want to run CMake yourself instead of using one of the scripts available in the build
directory.
- Uncompress the Molekel source archive,
cd
to the top level distribution dir and create acmakebuild
folder:
- cd to cmakebuild folder
- Modify the
PATH
variable so that the correct binary Qt dir is found: Cmake finds Qt looking for the qmake executable so you need to have the right qmake executable as the first one in the path.
- cd to the cmakebuild folder
- Modify the
PATH
variable so that the correct binary Qt dir is found: CMake finds Qt looking for theqmake
executable so you need to have the rightqmake
executable as the first one in the path.
- Run ccmake (Linux, Mac OS) or CMakeSetup(Windows) and make sure that all the parameters are correct.
- Run
ccmake
(Linux, Mac OS) orCMakeSetup.exe
(Windows) and make sure that all the parameters are correct.
- IV_DYNAMIC and MOIV_DYNAMIC should be set to ON in case dynamic libraries are used; to OFF otherwise. Note that this only seems to be required on MINGW.
- The following parameters need to be set (make sure you also read the OS specific section) from within ccmake(Linux, Mac) or CMakeSetup(Windows):
OPENBABEL_INCLUDE_DIR
: OpenBabel include dir; where theopenbabel
include dir is e.g./usr/local/include/openbabel-2.0
OPENBABEL_LINK_DIR
: OpenBabel library dir; where thelibopenbabel
file is.IV_INCLUDE_DIR
: OpenInventor(Coin3D) include dir; where theInventor
include dir resides. Not required on Mac if Coin installed as a framework.IV_LINK_DIR
: OpenInventor(Coin3D) lib dir. Not required on Mac if Coin installed as a framework.MOIV_INCLUDE_DIR
: Molecular Inventor include dir; where the ChemKit2 include directory is.MOIV_LINK_DIR
: Molecular Inventor lib dir;VTK_DIR
: VTK dir e.g./usr/local/lib/vtk-5.0
- Generate the makefiles with ccmake or ''CMakeSetup (configure then generate):
IV_DYNAMIC
andMOIV_DYNAMIC
should be set toON
in case dynamic libraries are used; toOFF
otherwise. Note that this only seems to be required onMinGW
.- The following parameters need to be set (make sure you also read the OS specific section) from within
ccmake
(Linux, Mac) orCMakeSetup.exe
(Windows):OPENBABEL_INCLUDE_DIR
: OpenBabel include dir; where theopenbabel
include dir is e.g./usr/local/include/openbabel-2.0
OPENBABEL_LINK_DIR
: OpenBabel library dir; where thelibopenbabel.<dll|so>
file is.IV_INCLUDE_DIR
: OpenInventor (Coin3D) include dir; where theInventor
include dir resides. Not required on Mac if Coin is installed as a framework.IV_LINK_DIR
: OpenInventor (Coin3D) lib dir. Not required on Mac if Coin is installed as a framework.MOIV_INCLUDE_DIR
: Molecular Inventor include dir; where theChemKit2
include directory is.MOIV_LINK_DIR
: Molecular Inventor lib dir;VTK_DIR
: VTK dir e.g./usr/local/lib/vtk-5.0
- Generate the makefiles with
ccmake
orCMakeSetup.exe
(configure then generate):
- Whenever you change one or more parameter values in ccmake or CMakeSetup you'll have to configure before you can generate.
- Run
make
.
The build process will generate the following tree in the build dir:
- Whenever you change one or more parameter values in
ccmake
orCMakeSetup
you'll have to configure before you can generate.
- Whenever you change one or more parameter values in
- Run
make
ornmake
.
The build process will generate the following tree in the build directory:
III Run
In order to launch Molekel you need to make sure that all the required dynamic libraries are accessible from the executable.
III Test
In order to launch Molekel you need to make sure that all the required dynamic libraries are accessible from the executable.
PATH
environment variable or in the same directory as the executable.
PATH
environment variable or in the same directory as the executable.
LD_LIBRARY_PATH
environment variable. To find the list of used dlls run: ldd dist/bin/Molekel
from the build directory.
LD_LIBRARY_PATH
environment variable. To find the list of used dlls run: ldd dist/bin/Molekel
from within the build directory.
In order to build Molekel from source you need the following tools
- Subversion client - to get the code from the repository, optional if you download the source code archive
- CMake ( http://www.cmake.org ) - makefile generation tool
- A C++ compiler such as gcc (MacOS X, Unix), MinGW (Windows) or Visual C++ (Windows, recommended, free version available at http://www.microsoft.com/express/vc)
wget
(optional but useful to automate the build process as done in the Molekel build scripts)
In order to build Molekel from source you need the following tools
- Subversion client - to get the code from the repository, optional if you download the source code archive
- CMake ( http://www.cmake.org ) - makefile generation tool
- A C++ compiler such as gcc (MacOS X, Unix), MinGW (Windows) or Visual C++ (Windows, recommended, free version available at http://www.microsoft.com/express/vc)
wget
(optional but useful to automate the build process as done in the Molekel build scripts)
- Qt: http://www.trolltech.com/products/qt
- Qwt: http://qwt.sourceforge.net
- VTK 5.x: http://www.vtk.org
- Coin3D: http://www.coin3d.org
- OpenMOIV: http://www.tecn.upf.es/openMOIV
- OpenBabel: http://openbabel.sourceforge.net
- Qt: http://www.trolltech.com/products/qt
- Qwt: http://qwt.sourceforge.net
- VTK 5.x: http://www.vtk.org
- Coin3D: http://www.coin3d.org
- OpenMOIV: http://www.tecn.upf.es/openMOIV
- OpenBabel: http://openbabel.sourceforge.net
- (RECOMMENDED) get one of the
run_<environment>_cmake.sh/bat
files from thebuild
directory of the source distribution and change the paths to suit your environment then execute the script OR
- (RECOMMENDED) get one of the
run_<environment>_cmake.sh/bat
files from thebuild
directory of the source distribution and change the paths to suit your environment then execute the script OR
Steps
Detailed instructions
This section describes the procedure to follow when building Molekel on Linux, Windows and Mac OS X.
Molekel is built with CMake and make/nmake and some libraries need to be installed before you can build the executable from source.
- CMake
- CMake ( http://www.cmake.org ) - makefile generation tool
The best way of building Molekel is to look at the shell scripts found in the build
and install
directories which are used to automate the build process and perform tasks such as check out the required components from the source code repository and invoke CMake with the proper configuration parameters.
After all the dependencies are installed and you have downloaded the source code you need to generate the makefiles with CMake; three options available:
- (RECOMMENDED) get one of the
run_<environment>_cmake.sh/bat
files from thebuild
directory of the source distribution and change the paths to suit your environment then execute the script OR - run
ccmake
(Unix/Mac OS X) orCMakeSetup.exe
(Windows) and specify the include and library path through an interactive interface then executemake
/nmake
OR - run
cmake
on the command line specifying the path to theCMakeLists.txt
configuration file and the include/library paths on the command line then executemake
/nmake
- Install the Open Source verion of Qt
(http://www.trolltech.com/products/qt); Qt has to be installed before VTK because VTK needs some Qt libraries.
- Install the Open Source verion of Qt (http://www.trolltech.com/products/qt); Qt has to be installed before VTK because VTK needs some Qt libraries.
Building the above lbraries (when needed) on Mac OS, and Linux is straightforward, it takes some time but you should not encounter any issues; building everything except OpenBabel with MinGW is fairly easy too.
This setcion describes the procedure to follow when building Molekel on Linux, Windows and Mac OS X.
This section describes the procedure to follow when building Molekel on Linux, Windows and Mac OS X.
Build Instructions
(:title Build Instructions:)
- wget (optional but useful to automate the build process as done in the Molekel build scripts)
wget
(optional but useful to automate the build process as done in the Molekel build scripts)
- Subversion client
- Subversion client - to get the code from the repository, optional if you download the source code archive
Some shell scripts found in the build
and install
directories are available to automate the build process, these are useful to build redistributable archives but can also be used to e.g. check out the required components from the source code repository and invoke CMake with the proper configuration parameters.
Molekel now (December 2008) builds with Microsft Visual C++ (free version available at http://www.microsoft.com/express/vc). The easiest way of building Molekel on If you need to build Molekel on Windows you might want to check out the mingw scripts since they will take care of checking out the code, downloading all the dependencies except Qt and build everything, provided you have the following tools/toolkits already installed:
- MinGW
- MSYS
- SVN
In order to build Molekel from source you need the following tools
- Subversion client
- wget (used only to get the dependency archive through ftp; can be done manually)
- unix2dos (optional - used to convert all text files in the distribution to win format)
It is recommended that you get the libraries from the following sites:
- A C++ compiler such as gcc (MacOS X, Unix), MinGW (Windows) or Visual C++ (Windows, recommended, free version available at http://www.microsoft.com/express/vc)
- wget (optional but useful to automate the build process as done in the Molekel build scripts)
unix2dos
anddos2unix
(both optional) to convertEOL
separators
and libraries:
- OpenBabel: http://openbabel.sourceforge.net
- OpenBabel: http://openbabel.sourceforge.net
The best way of building Molekel is to look at the shell scripts found in the build
and install
directories which are used to automate the build process and perform tasks such as check out the required components from the source code repository and invoke CMake with the proper configuration parameters.
We do have pre-built and source distributions of the above libraries on our ftp site at this address: ftp://ftp.cscs.ch/out/molekel/molekel_5.3/dep.
- Install the Open Source verion of Qt
(http://www.trolltech.com/products/qt); Qt has to be installed before VTK because VTK needs some Qt libraries.
- Install the Open Source verion of Qt 4.2 (http://www.trolltech.com/products/qt)
- When building OpenMOIV on Linux/MinGW make sure you set the OIV_DIR environment variable to the installation dir of Coin3D (where the include and lib dirs are) e.g.
export OIV_DIR=/usr/local
You do not need to do this on Mac OS X if you installe Coin3D as a framework (which is the default).
- When building OpenMOIV on Linux/MinGW/VC++ make sure you set the OIV_DIR environment variable to the installation dir of Coin3D (where the include and lib dirs are) e.g.
export OIV_DIR=/usr/local
You do not need to do this on Mac OS X if you installed Coin3D as a framework (which is the default).
To enable printing on standard output on Mac you'll have to invoke the actual executable in the Molekel.app folder i.e. Molekel.app/Contents/MacOS/Molekel
.
To enable printing on standard output on Mac you'll have to invoke the actual executable in the Molekel.app folder i.e. Molekel.app/Contents/MacOS/Molekel
.
This setcion describes the procedure to follow when building Molekel on Linux (gcc), Windows (MinGW) and Mac OS X (gcc).
Molekel is built with CMake and Make and some libraries need to be installed before you can build the executable.
This setcion describes the procedure to follow when building Molekel on Linux, Windows and Mac OS X.
Molekel is built with CMake and make/nmake and some libraries need to be installed before you can build the executable from source.
Molekel now (December 2008) builds with Microsft Visual C++ (free version available at http://www.microsoft.com/express/vc).
Molekel now (December 2008) builds with Microsft Visual C++ (free version available at http://www.microsoft.com/express/vc). The easiest way of building Molekel on
Note:
- Qt 4.2: http://www.trolltech.com/products/qt
- Qt: http://www.trolltech.com/products/qt
- Qwt: http://qwt.sourceforge.net
Molekel now (December 2008) builds with Microsft Visual C++ (free version available at http://www.microsoft.com/express/vc).
[@
Note:
Building the above lbraries (when needed) on Mac OS, and Linux is straightforward, it takes some time but you should not encounter any issues; building everything except OpenBabel with MinGW is fairly easy too.
Building the above lbraries (when needed) on Mac OS, and Linux is straightforward, it takes some time but you should not encounter any issues; building everything except OpenBabel with MinGW is fairly easy too.
[@
@]
SET( MOLEKEL_VERSION_MAJOR 5 )
SET( MOLEKEL_VERSION_MINOR 0 )
SET( MOLEKEL_VERSION_PATCH 0 )
SET( MOLEKEL_VERSION_BUILD 0 )
SET( MOLEKEL_VERSION_TYPE "development" )
SET( MOLEKEL_VERSION_MAJOR 5 ) SET( MOLEKEL_VERSION_MINOR 0 ) SET( MOLEKEL_VERSION_PATCH 0 ) SET( MOLEKEL_VERSION_BUILD 0 ) SET( MOLEKEL_VERSION_TYPE "development" )
SET( MOLEKEL_VERSION_MAJOR 5 ) SET( MOLEKEL_VERSION_MINOR 0 ) SET( MOLEKEL_VERSION_PATCH 0 ) SET( MOLEKEL_VERSION_BUILD 0 ) SET( MOLEKEL_VERSION_TYPE "development" )
SET( MOLEKEL_VERSION_MAJOR 5 )
SET( MOLEKEL_VERSION_MINOR 0 )
SET( MOLEKEL_VERSION_PATCH 0 )
SET( MOLEKEL_VERSION_BUILD 0 )
SET( MOLEKEL_VERSION_TYPE "development" )
@@
[=
@@
=]
[@
@@
@]
@@
Note:
We do have pre-built and source distributions of the above libraries on our ftp site at this address: ftp://ftp.cscs.ch/out/molekel/molekel_5.3/dep.
We do have pre-built and source distributions of the above libraries on our ftp site at this address: ftp://ftp.cscs.ch/out/molekel/molekel_5.3/dep.
We do have pre-built and source distribution of the above libraries on our ftp site at this address: ftp://ftp.cscs.ch/out/molekel/molekel_5.3/dep.
We do have pre-built and source distributions of the above libraries on our ftp site at this address: ftp://ftp.cscs.ch/out/molekel/molekel_5.3/dep.
Building the above lbraries (when needed) on Mac OS, and Linux is straightforward, it takes some time but you should not encounter any issues; building everything except OpenBabel with MinGW is fairly easy too, if however you prefer to use precompiled versions of the libraries you can find prebuilt versions for MinGW and other platform on this site under the Support Files section which is currently password protected; contact us through the Contact form if you need to download precompiled versions of the above libraries.
Building the above lbraries (when needed) on Mac OS, and Linux is straightforward, it takes some time but you should not encounter any issues; building everything except OpenBabel with MinGW is fairly easy too.
We do have pre-built and source distribution of the above libraries on our ftp site at this address: ftp://ftp.cscs.ch/out/molekel/molekel_5.3/dep.
In case you have rendering problems, get messages about errors in Coin or the program crashes when loading files without reporting any error, you can set the value of two environment variables as follows:
Molekel versions 5.3 or above use some advanced multi-pass rendering techniques to enhance visual quality; these techniques may generate visual artifacts on transparent surfaces on some specific graphic cards. We have experienced problems on SuSE 10.3 x86-32/NVIDIA 8800 Ultra and Windows XP 32bit/NVIDIA 8800 Ultra system; on Windows problems can be fixed by selecting Let the 3D application decide (which should be the default) in the Image Settings page of the NVIDIA Control Panel.
In general, in case you have rendering problems, get messages about errors in Coin or the program crashes when loading files without reporting any error, you can set the value of two environment variables as follows:
To set the environment variables permanently on Windows XP right-click on My Computer then select the Advanced tab and click on the Environment Variables button.
Molekel is built with CMake and Make and some libraries need to be installed before you can build the executable.
Molekel is built with CMake and Make and some libraries need to be installed before you can build the executable.
Some shell scripts found in the build
and install
directories are available to automate the build process, these are useful to build redistributable archives but can also be used to e.g. check out the required components from the source code repository and invoke CMake with the proper configuration parameters.
If you need to build Molekel on Windows you might want to check out the mingw scripts since they will take care of checking out the code, downloading all the dependencies except Qt and build everything, provided you have the following tools/toolkits already installed:
- MinGW
- MSYS
- SVN
- CMake
- wget (used only to get the dependency archive through ftp; can be done manually)
- unix2dos (optional - used to convert all text files in the distribution to win format)
This setcion describes the procedure to follow when building Molekel on Linux (gcc), Windows (MinGW) and Mac OS X (gcc). The information on this section is a subset of the information containted in the doc/developer/build.txt
file found in the source code repository.
This setcion describes the procedure to follow when building Molekel on Linux (gcc), Windows (MinGW) and Mac OS X (gcc).
Building the above lbraries (when needed) on Mac OS, and Linux is straightforward, it takes some time but you should not encounter any issues; building everything except OpenBabel with MinGW is fairly easy too, if however you prefer to use precompiled versions of the libraries you can find prebuilt versions for MinGW and other platform on this site under the Support Files section which is currently password protected; contact me through the Contact form if you need to download precompiled versions of the above libraries.
Building the above lbraries (when needed) on Mac OS, and Linux is straightforward, it takes some time but you should not encounter any issues; building everything except OpenBabel with MinGW is fairly easy too, if however you prefer to use precompiled versions of the libraries you can find prebuilt versions for MinGW and other platform on this site under the Support Files section which is currently password protected; contact us through the Contact form if you need to download precompiled versions of the above libraries.
On MinGW you need to make sure that the gettimeofday
function is available (check in include/sys/time.h); in case it's not then download the latest mingw-runtime environment or have a look at the OpenBabel build page.
Rendering issues
In case you have rendering problems (or get messages about errors in Coin) you can set the value of two environment variables as follows:
In case you have rendering problems, get messages about errors in Coin or the program crashes when loading files without reporting any error, you can set the value of two environment variables as follows:
before launching Molekel to disable the use of advanced OpenGL features.
PATH
environment variable or in the same directory as the executable.
PATH
environment variable or in the same directory as the executable.
LD_LIBRARY_PATH
environment variable. To find the list of used dlls run: ldd dist/bin/Molekel
from the build directory.
LD_LIBRARY_PATH
environment variable. To find the list of used dlls run: ldd dist/bin/Molekel
from the build directory.
DYLD_LIBRARY_PATH
environment variable. To find the list of dynamic libraries and frameworks used run otool -L dist/bundle/Molekel.app/Contents/MacOS/Molekel
from the build directory.
DYLD_LIBRARY_PATH
environment variable. To find the list of dynamic libraries and frameworks used run otool -L dist/bundle/Molekel.app/Contents/MacOS/Molekel
from the build directory.
resource
directory (including the toolbar
dir) must be copied into Molekel.app/Contents/Resources
.
- Create a text file
version_info.cmake
in the build directory; this file is included by the mainCMakeLists.txt
file to set version information. Openversion_info.cmake
and add somthing like (use whatever version numbers you want).
- Create a text file
version_info.cmake
in the build directory; this file is included by the mainCMakeLists.txt
file to set version information. Openversion_info.cmake
and add something like (use whatever version numbers you want).
- Create a text file
version_info.cmake
in the build directory; this file is included by the mainCMakeLists.txt
file to set version information. Openversion_info.cmake
and add somthing like (use whatever version numbers you want).
SET( MOLEKEL_VERSION_MAJOR 5 ) SET( MOLEKEL_VERSION_MINOR 0 ) SET( MOLEKEL_VERSION_PATCH 0 ) SET( MOLEKEL_VERSION_BUILD 0 ) SET( MOLEKEL_VERSION_TYPE "development" )
- Qt 4.2
- VTK 5.x
- Coin3D
- OpenMOIV
- OpenBabel
Building the above lbraries (when needed) on Mac OS, and Linux is straightforward, it takes some time but you should not encounter any issues; building everything except OpenBabel on MinGW is fairly easy too, if however you prefer to use precompiled versions of the libraries you can find prebuilt versions for MinGW and other platform on this site under the Support Files section which is currently password protected, contact me through the Contact form if you need to download precompiled versions of the above libraries.
- Qt 4.2: http://www.trolltech.com/products/qt
- VTK 5.x: http://www.vtk.org
- Coin3D: http://www.coin3d.org
- OpenMOIV: http://www.tecn.upf.es/openMOIV
- OpenBabel: http://openbabel.sourceforge.net
Building the above lbraries (when needed) on Mac OS, and Linux is straightforward, it takes some time but you should not encounter any issues; building everything except OpenBabel with MinGW is fairly easy too, if however you prefer to use precompiled versions of the libraries you can find prebuilt versions for MinGW and other platform on this site under the Support Files section which is currently password protected; contact me through the Contact form if you need to download precompiled versions of the above libraries.
- Qt 4.2
- Qt 4.2
Building the above lbraries (when needed) on Mac OS, and Linux is straightforward, it takes some time but you should not encounter any issues; building everything except OpenBabel on MinGW is fairly easy too, if however you prefer to use precompiled versions of the libraries you can find prebuilt versions for MinGW and other platform on this site under the Support Files section which is currently password protected, contact me through the Contact form if you need to get access to the Support Files section.
Building the above lbraries (when needed) on Mac OS, and Linux is straightforward, it takes some time but you should not encounter any issues; building everything except OpenBabel on MinGW is fairly easy too, if however you prefer to use precompiled versions of the libraries you can find prebuilt versions for MinGW and other platform on this site under the Support Files section which is currently password protected, contact me through the Contact form if you need to download precompiled versions of the above libraries.
Update in progress
It is recommended that you get the libraries from the following sites:
- Qt 4.2
- VTK 5.x
- Coin3D
- OpenMOIV
- OpenBabel
Building the above lbraries (when needed) on Mac OS, and Linux is straightforward, it takes some time but you should not encounter any issues; building everything except OpenBabel on MinGW is fairly easy too, if however you prefer to use precompiled versions of the libraries you can find prebuilt versions for MinGW and other platform on this site under the Support Files section which is currently password protected, contact me through the Contact form if you need to get access to the Support Files section.
Linux: you can make all the required shared objects accessible
by adding the directories where the libraries reside to the LD_LIBRARY_PATH environment variable. To find the list of used dlls run: ldd dist/bin/Molekel from the build directory.
MacOS: add the directories where the dynamic libraries reside
to the DYLD_LIBRARY_PATH environment variable. To find the list of dynamic libraries and frameworks used run: otool -L dist/bundle/Molekel.app/Contents/MacOS/Molekel from the build directory.
In case you have rendering problems (or get messages about errors in Coin) you can set the value of two environment variables as follows:
COIN_FULL_INDIRECT_RENDERING = 0 COIN_FORCE_GL1_0_ONLY = 1
You can also set the COIN_DEBUG_GLGLUE environment variable to 1 before starting Molekel in a console window to print OpenGL debug information. To enable printing on standard output on Mac you'll have to invoke the actual executable in the Molekel.app folder i.e. Molekel.app/Contents/MacOS/Molekel.
Linux
LD_LIBRARY_PATH
environment variable. To find the list of used dlls run: ldd dist/bin/Molekel
from the build directory.
MacOS
DYLD_LIBRARY_PATH
environment variable. To find the list of dynamic libraries and frameworks used run otool -L dist/bundle/Molekel.app/Contents/MacOS/Molekel
from the build directory.
In case you have rendering problems (or get messages about errors in Coin) you can set the value of two environment variables as follows:
COIN_FULL_INDIRECT_RENDERING=0
COIN_FORCE_GL1_0_ONLY=1
You can also set the COIN_DEBUG_GLGLUE
environment variable to 1
before starting Molekel in a console window to print OpenGL debug information.
To enable printing on standard output on Mac you'll have to invoke the actual executable in the Molekel.app folder i.e. Molekel.app/Contents/MacOS/Molekel
.
- it should be possible to build everything with MS VC++ compiler7.1 or better, but this requires the use of the commercial versionof Qt or the unsupported Qt distribution you can find through this page:http://psi-im.org/wiki/Compiling_Qt4_on_Windows.
III Run
In order to launch Molekel you need to make sure that all the required dynamic libraries are accessible from the executable.
Windows
PATH
environment variable or in the same directory as the executable.
Linux: you can make all the required shared objects accessible
by adding the directories where the libraries reside to the LD_LIBRARY_PATH environment variable. To find the list of used dlls run: ldd dist/bin/Molekel from the build directory.
MacOS: add the directories where the dynamic libraries reside
to the DYLD_LIBRARY_PATH environment variable. To find the list of dynamic libraries and frameworks used run: otool -L dist/bundle/Molekel.app/Contents/MacOS/Molekel from the build directory.
In case you have rendering problems (or get messages about errors in Coin) you can set the value of two environment variables as follows:
COIN_FULL_INDIRECT_RENDERING = 0 COIN_FORCE_GL1_0_ONLY = 1
You can also set the COIN_DEBUG_GLGLUE environment variable to 1 before starting Molekel in a console window to print OpenGL debug information. To enable printing on standard output on Mac you'll have to invoke the actual executable in the Molekel.app folder i.e. Molekel.app/Contents/MacOS/Molekel.
mkdir cmakebuild
- cd to cmakebuild folder
mkdir cmakebuild
- cd to cmakebuild folder
ccmake ../src
- IV_DYNAMIC and MOIV_DYNAMIC should be set to ON in case dynamic libraries are used; to OFF otherwise. Note that this only seems to be required on MINGW.
- The following parameters need to be set (make sure you also read the OS specific section) from within ccmake(Linux, Mac) or CMakeSetup(Windows):
OPENBABEL_INCLUDE_DIR
: OpenBabel include dir; where theopenbabel
include dir is e.g./usr/local/include/openbabel-2.0
OPENBABEL_LINK_DIR
: OpenBabel library dir; where thelibopenbabel
file is.IV_INCLUDE_DIR
: OpenInventor(Coin3D) include dir; where theInventor
include dir resides. Not required on Mac if Coin installed as a framework.IV_LINK_DIR
: OpenInventor(Coin3D) lib dir. Not required on Mac if Coin installed as a framework.MOIV_INCLUDE_DIR
: Molecular Inventor include dir; where the ChemKit2 include directory is.MOIV_LINK_DIR
: Molecular Inventor lib dir;VTK_DIR
: VTK dir e.g./usr/local/lib/vtk-5.0
ccmake ../src
- IV_DYNAMIC and MOIV_DYNAMIC should be set to ON in case dynamic libraries are used; to OFF otherwise. Note that this only seems to be required on MINGW.
- The following parameters need to be set (make sure you also read the OS specific section) from within ccmake(Linux, Mac) or CMakeSetup(Windows):
OPENBABEL_INCLUDE_DIR
: OpenBabel include dir; where theopenbabel
include dir is e.g./usr/local/include/openbabel-2.0
OPENBABEL_LINK_DIR
: OpenBabel library dir; where thelibopenbabel
file is.IV_INCLUDE_DIR
: OpenInventor(Coin3D) include dir; where theInventor
include dir resides. Not required on Mac if Coin installed as a framework.IV_LINK_DIR
: OpenInventor(Coin3D) lib dir. Not required on Mac if Coin installed as a framework.MOIV_INCLUDE_DIR
: Molecular Inventor include dir; where the ChemKit2 include directory is.MOIV_LINK_DIR
: Molecular Inventor lib dir;VTK_DIR
: VTK dir e.g./usr/local/lib/vtk-5.0
Note: with MinGW 3.4.5 compilation of MolekelData.cpp
can be very slow; to speed up build time during development #define MOLEKEL_USE_COMMON_FILE_FORMATS
Note: with MinGW 3.4.5 compilation of MolekelData.cpp
can be very slow; to speed up build time during development #define MOLEKEL_USE_COMMON_FILE_FORMATS
Build
This setcion describes the procedure to follow when building Molekel on Linux (gcc), Windows (MinGW) and Mac OS X (gcc).
Build Instructions
This setcion describes the procedure to follow when building Molekel on Linux (gcc), Windows (MinGW) and Mac OS X (gcc). The information on this section is a subset of the information containted in the doc/developer/build.txt
file found in the source code repository.
- Make sure you read the build information for OpenMOIV to undestand how to deal with fonts on different platform.
- Make sure you read the build information for OpenMOIV to undestand how to deal with fonts on different platform.
II Build
- Uncompress the molekel source archive,
cd
to the top level distribution dir and create acmakebuild
folder:
mkdir cmakebuild
- cd to cmakebuild folder
- Modify the
PATH
variable so that the correct binary Qt dir is found: Cmake finds Qt looking for the qmake executable so you need to have the right qmake executable as the first one in the path. - Run ccmake (Linux, Mac OS) or CMakeSetup(Windows) and make sure that all the parameters are correct.
ccmake ../src
- IV_DYNAMIC and MOIV_DYNAMIC should be set to ON in case dynamic libraries are used; to OFF otherwise. Note that this only seems to be required on MINGW.
- The following parameters need to be set (make sure you also read the OS specific section) from within ccmake(Linux, Mac) or CMakeSetup(Windows):
OPENBABEL_INCLUDE_DIR
: OpenBabel include dir; where theopenbabel
include dir is e.g./usr/local/include/openbabel-2.0
OPENBABEL_LINK_DIR
: OpenBabel library dir; where thelibopenbabel
file is.IV_INCLUDE_DIR
: OpenInventor(Coin3D) include dir; where theInventor
include dir resides. Not required on Mac if Coin installed as a framework.IV_LINK_DIR
: OpenInventor(Coin3D) lib dir. Not required on Mac if Coin installed as a framework.MOIV_INCLUDE_DIR
: Molecular Inventor include dir; where the ChemKit2 include directory is.MOIV_LINK_DIR
: Molecular Inventor lib dir;VTK_DIR
: VTK dir e.g./usr/local/lib/vtk-5.0
- Generate the makefiles with ccmake or ''CMakeSetup (configure then generate):
- Check that all the parameters are set to the proper values.
- Press
[c]
(Mac, Linux) or Configure(Windows) to configure then[g]
(Mac, Linux) or Ok(Windows) to generate the makefiles.
- Whenever you change one or more parameter values in ccmake or CMakeSetup you'll have to configure before you can generate.
- Run
make
.
The build process will generate the following tree in the build dir:
dist
- release notes, license, readmebin
ORbundle
- binary or Mac bundleresources
- images, configuration files...toolbar
- toolbar icons
doc
- user documentation
Note: with MinGW 3.4.5 compilation of MolekelData.cpp
can be very slow; to speed up build time during development #define MOLEKEL_USE_COMMON_FILE_FORMATS
- Any implementation of OpenInventor 2.x will work; you can get an open source version here (Coin3D): http://www.coin3d.org
- Note that in case you want to build OpenMOIV (or any program requiring coin) you also have to have in the
PATH
the directory where coin-config resides. In case Coin3D is installed as a framework on Mac OS this is not required.
- Note that in case you want to build OpenMOIV (or any program requiring coin) you also have to have in the
- Make sure you read the build information for OpenMOIV to undestand how to deal with fonts on different platform.
- Any implementation of OpenInventor 2.x will work; you can get an open source version here (Coin3D): http://www.coin3d.org
- Note that in case you want to build OpenMOIV (or any program requiring coin) you also have to have in the
PATH
the directory where coin-config resides. Again, in case Coin3D is installed as a framework on Mac OS this is not required.
- Note that in case you want to build OpenMOIV (or any program requiring coin) you also have to have in the
- Make sure you read the build information for OpenMOIV to undestand how to deal with fonts on different platform.
- Install the Open Source verion of Qt 4.2 (http://www.trolltech.com/products/qt)
- Install the Open Source verion of Qt 4.2 (http://www.trolltech.com/products/qt)
4) Install OpenBabel 2.x libraries
http://openbabel.sourceforge.net If you are building on Windows with MinGW check out the OS specific issues below.
5) Install OpenInventor and Molecular Inventor
An open source implementation of Molecular Inventor(OpenMOIV) can be downloaded here: http://www.tecn.upf.es/openMOIV When building OpenMOIV on Linux/MinGW make sure you set the OIV_DIR environment variable to the installation dir of Coin3D (where the include and lib dirs are) e.g. export OIV_DIR=/usr/local You do not need to do this on Mac OS X if you installe Coin3D as a framework (which is the default). Make sure you read the build information for OpenMOIV to undestand how to deal with fonts. Any implementation of OpenInventor 2.x will work; you can get an open source version here (Coin3D): http://www.coin3d.org Note that in case you want to build OpenMOIV (or any program requiring coin) you also have to have in the PATH the directory where coin-config resides. Again, in case Coin3D is installed as a framework on Mac OS this is not required.
- Install OpenBabel 2.x libraries (http://openbabel.sourceforge.net)
- If you are building on Windows with MinGW check out the OpenBabel OS specific issues below.
- Install OpenInventor and Molecular Inventor
- An open source implementation of Molecular Inventor(OpenMOIV) can be downloaded here: http://www.tecn.upf.es/openMOIV
- When building OpenMOIV on Linux/MinGW make sure you set the OIV_DIR environment variable to the installation dir of Coin3D (where the include and lib dirs are) e.g.
export OIV_DIR=/usr/local
You do not need to do this on Mac OS X if you installe Coin3D as a framework (which is the default). - Make sure you read the build information for OpenMOIV to undestand how to deal with fonts on different platform.
- Any implementation of OpenInventor 2.x will work; you can get an open source version here (Coin3D): http://www.coin3d.org
- Note that in case you want to build OpenMOIV (or any program requiring coin) you also have to have in the
PATH
the directory where coin-config resides. Again, in case Coin3D is installed as a framework on Mac OS this is not required.
- Note that in case you want to build OpenMOIV (or any program requiring coin) you also have to have in the
Update in progress
- Check out OS specific information below.
3) Install the Open Source verion of Qt 4.x
http://www.trolltech.com/products/qt
- Check out OS specific information below.
- Install the Open Source verion of Qt 4.2 (http://www.trolltech.com/products/qt)
Molekel is built with CMake and Make and a number of libraries need to be installed before you can build the executable.
Molekel is built with CMake and Make and some libraries need to be installed before you can build the executable.
- http://psi-im.org/wiki/Compiling_Qt4_on_Windows.
- http://psi-im.org/wiki/Compiling_Qt4_on_Windows.
Steps
I Dependencies
- Install CMake (http://www.cmake.org)
- Install VTK 5.x (http://www.vtk.org)
- if you build from source make sure the following parameters are set to
ON
VTK_USE_GUISUPPORT
VTK_USE_QVTK
VTK_USE_GL2PS
- Check out OS specific information below.
- if you build from source make sure the following parameters are set to
3) Install the Open Source verion of Qt 4.x
http://www.trolltech.com/products/qt
4) Install OpenBabel 2.x libraries
http://openbabel.sourceforge.net If you are building on Windows with MinGW check out the OS specific issues below.
5) Install OpenInventor and Molecular Inventor
An open source implementation of Molecular Inventor(OpenMOIV) can be downloaded here: http://www.tecn.upf.es/openMOIV When building OpenMOIV on Linux/MinGW make sure you set the OIV_DIR environment variable to the installation dir of Coin3D (where the include and lib dirs are) e.g. export OIV_DIR=/usr/local You do not need to do this on Mac OS X if you installe Coin3D as a framework (which is the default). Make sure you read the build information for OpenMOIV to undestand how to deal with fonts. Any implementation of OpenInventor 2.x will work; you can get an open source version here (Coin3D): http://www.coin3d.org Note that in case you want to build OpenMOIV (or any program requiring coin) you also have to have in the PATH the directory where coin-config resides. Again, in case Coin3D is installed as a framework on Mac OS this is not required.
Build
This setcion describes the procedure to follow when building Molekel on Linux (gcc), Windows (MinGW) and Mac OS X (gcc).
Molekel is built with CMake and Make and a number of libraries need to be installed before you can build the executable.
Note:
- it should be possible to build everything with MS VC++ compiler7.1 or better, but this requires the use of the commercial versionof Qt or the unsupported Qt distribution you can find through this page:http://psi-im.org/wiki/Compiling_Qt4_on_Windows.