sci-chemistry / ball

Biochemical Algorithms Library

Official package sites : https://github.com/BALL-Project/ball ·

Rapid Software Prototyping can significantly reduce development times in the field of Computational Molecular Biology and Molecular Modeling. BALL (Biochemical Algorithms Library) is an application framework in C++ that has been specifically designed for this purpose. It provides an extensive set of data structures as well as classes for Molecular Mechanics, advanced solvation methods, comparison and analysis of protein structures, file import/export, and visualization . BALL has been carefully designed to be robust, easy to use, and open to extensions. Especially its extensibility which results from an object-oriented and generic programming approach distinguishes it from other software packages. BALL is well suited to serve as a public repository for reliable data structures and algorithms. Based on BALL we have developed a stand-alone tool for molecular visualization, BALLView . BALLView makes the broad functionality available through an integrated user-friendly GUI.

v1.5.0_pre20180419 :: 0 :: gentoo

Modified
License
LGPL-2 fftw? ( GPL-3 ) openbabel? ( GPL-3 )
Keywords
~amd64 ~amd64-linux ~x86 ~x86-linux
USE flags
cuda doc fftw gui lpsolve mpi openbabel python svm test threads webengine

General

cuda
Missing description
doc
Add extra documentation (API, Javadoc, etc). It is recommended to enable per package instead of globally
fftw
Use FFTW library for computing Fourier transforms
gui
Missing description
lpsolve
Missing description
mpi
Add MPI (Message Passing Interface) layer to the apps that support it
openbabel
Missing description
python
Add optional support/bindings for the Python language
svm
Missing description
test
Enable dependencies and/or preparations necessary to run tests (usually controlled by FEATURES=test but can be toggled independently)
threads
Add threads support for various packages. Usually pthreads
webengine
Missing description

python_targets

python2_7
Build with Python 2.7

app-doc / doxygen : Documentation system for most programming languages

dev-cpp / eigen : C++ template library for linear algebra

dev-lang / python : An interpreted, interactive, object-oriented programming language

dev-lang / python-exec : Python script wrapper

dev-libs / boost : Boost Libraries for C++

dev-python / sip : Python extension module generator for C and C++ libraries

dev-qt / linguist-tools : Tools for working with Qt translation data files

dev-qt / qtcore : Cross-platform application development framework

dev-qt / qtgui : The GUI module and platform plugins for the Qt5 framework

dev-qt / qtnetwork : Network abstraction library for the Qt5 framework

dev-qt / qtopengl : OpenGL support library for the Qt5 framework (deprecated)

dev-qt / qtprintsupport : Printing support library for the Qt5 framework

dev-qt / qttest : Unit testing library for the Qt5 framework

dev-qt / qtwebchannel : Qt5 module for integrating C++ and QML applications with HTML/JavaScript clients

dev-qt / qtwebengine : Library for rendering dynamic web content in Qt5 C++ and QML applications

dev-qt / qtwidgets : Set of components for creating classic desktop-style UIs for the Qt5 framework

dev-qt / qtxml : Implementation of SAX and DOM for the Qt5 framework

dev-util / cmake : Cross platform Make

dev-util / nvidia-cuda-toolkit : NVIDIA CUDA Toolkit (compiler and friends)

media-libs / glew : The OpenGL Extension Wrangler Library

sci-chemistry / openbabel : Interconverts file formats used in molecular modeling

sci-libs / fftw : Fast C library for the Discrete Fourier Transform

sci-libs / libsvm : Library for Support Vector Machines

sci-mathematics / lpsolve : Mixed Integer Linear Programming (MILP) solver

sys-devel / bison : A general-purpose (yacc-compatible) parser generator

sys-devel / make : Standard tool to compile source trees

virtual / mpi : Virtual for Message Passing Interface (MPI) v2.0 implementation

virtual / opengl : Virtual for OpenGL implementation

virtual / yacc : virtual for yacc (yet another compiler compiler)

x11-libs / libX11 : X.Org X11 library

dev-cpp / eigen : C++ template library for linear algebra

dev-lang / python : An interpreted, interactive, object-oriented programming language

dev-lang / python-exec : Python script wrapper

dev-libs / boost : Boost Libraries for C++

dev-qt / qtcore : Cross-platform application development framework

dev-qt / qtgui : The GUI module and platform plugins for the Qt5 framework

dev-qt / qtnetwork : Network abstraction library for the Qt5 framework

dev-qt / qtopengl : OpenGL support library for the Qt5 framework (deprecated)

dev-qt / qtprintsupport : Printing support library for the Qt5 framework

dev-qt / qttest : Unit testing library for the Qt5 framework

dev-qt / qtwebchannel : Qt5 module for integrating C++ and QML applications with HTML/JavaScript clients

dev-qt / qtwebengine : Library for rendering dynamic web content in Qt5 C++ and QML applications

dev-qt / qtwidgets : Set of components for creating classic desktop-style UIs for the Qt5 framework

dev-qt / qtxml : Implementation of SAX and DOM for the Qt5 framework

dev-util / nvidia-cuda-toolkit : NVIDIA CUDA Toolkit (compiler and friends)

media-libs / glew : The OpenGL Extension Wrangler Library

sci-chemistry / openbabel : Interconverts file formats used in molecular modeling

sci-libs / fftw : Fast C library for the Discrete Fourier Transform

sci-libs / libsvm : Library for Support Vector Machines

sci-mathematics / lpsolve : Mixed Integer Linear Programming (MILP) solver

virtual / mpi : Virtual for Message Passing Interface (MPI) v2.0 implementation

virtual / opengl : Virtual for OpenGL implementation

x11-libs / libX11 : X.Org X11 library

593644
sci-chemistry/ball-1.4.2-r1 : /.../MPISupport.C:1142:83: error: declaration of ‘void BALL::MPISupport::combineDatapoints(const std::vector<valuetype>&) [with valuetype = BALL::TVector3<float>]’ has a different exception specifier
656096
sci-chemistry/ball-1.5.0_pre20180419 : CMake Error at cmake/BALLConfigXDR.cmake:38 (MESSAGE):
Andreas Sturmlechner · gentoo
sci-chemistry/ball: Drop old Qt4-based
Closes: https://bugs.gentoo.org/639000 Package-Manager: Portage-2.3.31, Repoman-2.3.9
Andreas Sturmlechner · gentoo
sci-chemistry/ball: Add 1.5.0_pre20180419 Qt5-based snapshot
Bug: https://bugs.gentoo.org/639000 Package-Manager: Portage-2.3.31, Repoman-2.3.9
Michael Palimaka · gentoo
sci-chemistry/ball: remove bogus dev-qt/qtwebkit:4 dependency
Also pin media-libs/glew to the source SLOT. Package-Manager: Portage-2.3.5, Repoman-2.3.2
Robin H. Johnson · gentoo
Drop $Id$ per council decision in bug #611234.
Signed-off-by: Robin H. Johnson <robbat2@gentoo.org>
David Seifert · gentoo
sci-chemistry/ball: Fix Swig bug, qualify std::isnan
Gentoo-Bug: 583932 * EAPI=6 * Also fix GCC warning pollution due to misplaced attributes * Add subslot operator for dev-libs/boost * Remove USE=webkit, as webkit is no longer supported Package-Manager: portage-2.3.0_rc1
Robin H. Johnson · gentoo
proj/gentoo: Initial commit
This commit represents a new era for Gentoo: Storing the gentoo-x86 tree in Git, as converted from CVS. This commit is the start of the NEW history. Any historical data is intended to be grafted onto this point. Creation process: 1. Take final CVS checkout snapshot 2. Remove ALL ChangeLog* files 3. Transform all Manifests to thin 4. Remove empty Manifests 5. Convert all stale $Header$/$Id$ CVS keywords to non-expanded Git $Id$ 5.1. Do not touch files with -kb/-ko keyword flags. Signed-off-by: Robin H. Johnson <robbat2@gentoo.org> X-Thanks: Alec Warner <antarus@gentoo.org> - did the GSoC 2006 migration tests X-Thanks: Robin H. Johnson <robbat2@gentoo.org> - infra guy, herding this project X-Thanks: Nguyen Thai Ngoc Duy <pclouds@gentoo.org> - Former Gentoo developer, wrote Git features for the migration X-Thanks: Brian Harring <ferringb@gentoo.org> - wrote much python to improve cvs2svn X-Thanks: Rich Freeman <rich0@gentoo.org> - validation scripts X-Thanks: Patrick Lauer <patrick@gentoo.org> - Gentoo dev, running new 2014 work in migration X-Thanks: Michał Górny <mgorny@gentoo.org> - scripts, QA, nagging X-Thanks: All of other Gentoo developers - many ideas and lots of paint on the bikeshed