Debroglie's repository for centos

Update: debroglie-release-5-6.el5

Tue, 19 Jul 2011 09:33:31 +0000

Package: debroglie-release
Summary: YUM configuration for Debroglie repository

Description:
This package contains yum configuration for the "Debroglie" RPM Repository, as well as the public GPG keys used to sign them.

Changes:

debroglie-release-5-6.el5.noarch [4 KiB]

Changelog by Pascal Parois (2011-07-19):

- Setup fedora 15> Add new repository for automatic builds

Update: olex2-gui-1.1.4-20110325svn.1.el5

Fri, 25 Mar 2011 15:33:37 +0000

Package: olex2-gui
Summary: GUI files needed for 1st run of Olex2 after install

Description:
This rpm provides the GUI for olex2. It is only run on first install and or a clean install at user level. Subsequent GUI updates are then undertaken by the Olex2 update pathway.

Changes:

olex2-gui-1.1.4-20110325svn.1.el5.noarch [18.3 MiB]	Changelog by John (2011-03-25): - Built from official 1.1.4 TAG - Added bonus scripts - Removed reference to batch_overlay
olex2-gui-1.1.4-20110109svn.3.el5.noarch [18.3 MiB]	Changelog by John (2011-01-09): - usettings.dat set to never for updates - usettings.dat timestamp set to rpm release date
olex2-gui-1.1.4-20110107svn.1.el5.noarch [6.1 MiB]	Changelog by John (2011-01-07): - Tag 1.1.4 taken from portable-gui.zip 07/01/2011
olex2-gui-1.1.3-20101127svn.1.el5.noarch [6.1 MiB]	Changelog by John (2010-11-27): - Tag 1.1.3 taken from portable-gui.zip 10/10/2010
olex2-gui-1.1.2-20100814svn.1.el5.noarch [6.0 MiB]	Changelog by John (2010-08-14): - New snapshot equivalent of 1.1.2 tag - Updated startup shell to fix olex2.tag and update local user space version - Updated userspace config file .olex2-config to fix opengl stereo issue

Update: olex2-1.1.4-20110325svn.1.el5

Fri, 25 Mar 2011 15:12:38 +0000

Package: olex2
Summary: Is a visualisation software for small-molecule crystallography

Description:
Olex2 is a program for the determination, visualisation and analysis of molecular crystal structures. It has a portable, mouse-driven, workflow-oriented and fully comprehensive graphical user interface (GUI). It provides the user with a GUI for structure solution, refinement and report generation as well as novel tools for structure analysis. All this whilse it seamlessly links all aspects of the structure solution, refinement and publication process and present them in a single, workflow-driven package â€“ with the ultimate goal of producing an application which will be useful to both chemists and crystallographers. Reference: J. Appl. Cryst. (2009). 42, 339â€“341

Changes:

olex2-1.1.4-20110325svn.1.el5.i386 [5.6 MiB]	Changelog by John (2011-03-25): - Snapshot of official 1.1.4 tag from svn version 1711
olex2-1.1.4-20110325svn.1.el5.x86_64 [5.7 MiB]	Changelog by John (2011-03-25): - Snapshot of official 1.1.4 tag from svn version 1711
olex2-1.1.4-20110107svn.8.el5.i386 [5.6 MiB]	Changelog by John (2011-01-09): - And yet more typos
olex2-1.1.4-20110107svn.8.el5.x86_64 [5.7 MiB]	Changelog by John (2011-01-09): - And yet more typos
olex2-1.1.4-20110107svn.5.el5.x86_64 [5.7 MiB]	Changelog by John (2011-01-07): - Fixing Fedora 14 build which I fixed but then deleted the fix in the fixing of something else
olex2-1.1.4-20110107svn.5.el5.i386 [5.6 MiB]	Changelog by John (2011-01-07): - Fixing Fedora 14 build which I fixed but then deleted the fix in the fixing of something else
olex2-1.1.3-20101216svn.2.el5.x86_64 [5.4 MiB]	Changelog by John (2010-12-16): - SVN 1556 - Updated Makefile
olex2-1.1.3-20101216svn.2.el5.i386 [5.3 MiB]	Changelog by John (2010-12-16): - SVN 1556 - Updated Makefile
olex2-1.1.3-20100910svn.1.el5.x86_64 [5.3 MiB]	Changelog by John (2010-09-10): - Centos built against Python 2.5 - r1397 updates/fixes to branches - r1403 fixes to branches; overly complicated, and crashing! sorting is replaced with simpler one and working in CifDP; - r1407 changes to 1.1 branch - r1410 one more try for the alpha - r1412 one more try to make working alpha - r1414 fixes to 1.1
olex2-1.1.3-20100910svn.1.el5.i386 [5.2 MiB]	Changelog by John (2010-09-10): - Centos built against Python 2.5 - r1397 updates/fixes to branches - r1403 fixes to branches; overly complicated, and crashing! sorting is replaced with simpler one and working in CifDP; - r1407 changes to 1.1 branch - r1410 one more try for the alpha - r1412 one more try to make working alpha - r1414 fixes to 1.1
olex2-1.1.0-20100814svn.1.el5.x86_64 [5.3 MiB]	Changelog by John (2010-08-14): - Fix libGL libGLU issue for Fedora 13 - Fix broken Centos 5 build in spec - Lastest svn branch 1.1 source from SF
olex2-1.1.0-20100814svn.1.el5.i386 [5.2 MiB]	Changelog by John (2010-08-14): - Fix libGL libGLU issue for Fedora 13 - Fix broken Centos 5 build in spec - Lastest svn branch 1.1 source from SF

Update: cctbx-201103242355-1.el5

Fri, 25 Mar 2011 10:09:52 +0000

Package: cctbx
Summary: Computational Crystallography Toolbox

Description:
The Computational Crystallography Toolbox (cctbx) is being developed as the open source component of the PHENIX system. The goal of the PHENIX project is to advance automation of macromolecular structure determination. PHENIX depends on the cctbx, but not vice versa. This hierarchical approach enforces a clean design as a reusable library. The cctbx is therefore also useful for small-molecule crystallography and even general scientific applications. To maximize reusability and, maybe even more importantly, to give individual developers a notion of privacy, the cctbx is organized as a set of smaller modules. This is very much like a village (the cctbx project) with individual houses (modules) for each family (groups of developers, of any size including one). The cctbx code base is available without restrictions and free of charge to all interested developers, both academic and commercial. The entire community is invited to actively participate in the development of the code base. A sophisticated technical infrastructure that enables community based software development is provided by SourceForge. This service is also free of charge and open to the entire world.

Changes:

cctbx-201103242355-1.el5.x86_64 [74.7 MiB]	Changelog by John (2011-03-25): - CCTBX nightly 2011_03_24_2355
cctbx-201103242355-1.el5.i386 [65.9 MiB]	Changelog by John (2011-03-25): - CCTBX nightly 2011_03_24_2355
cctbx-201101072107-1.el5.x86_64 [72.8 MiB]	Changelog by John (2011-01-08): - Fix to bugs introduced in previous nightly build - smtbx - CCTBX nightly 2011_01_07_2107
cctbx-201101072107-1.el5.i386 [64.0 MiB]	Changelog by John (2011-01-08): - Fix to bugs introduced in previous nightly build - smtbx - CCTBX nightly 2011_01_07_2107
cctbx-201101062053-4.el5.x86_64 [72.7 MiB]	Changelog by John (2011-01-07): - House keeping trying to fix if and buts
cctbx-201101062053-4.el5.i386 [64.0 MiB]	Changelog by John (2011-01-07): - House keeping trying to fix if and buts
cctbx-201012220115-1.el5.i386 [5.7 MiB]	Changelog by John (2010-12-22): - New snapshot from cctbx website 2010_12_22_0115
cctbx-201012220115-1.el5.x86_64 [71.8 MiB]	Changelog by John (2010-12-22): - New snapshot from cctbx website 2010_12_22_0115
cctbx-201012200059-1.el5.i386 [63.0 MiB]	Changelog by John (2010-12-20): - New snapshot from cctbx website 2010_12_20_0059 - Fixes break with Olex2 trunk requirements
cctbx-201012200059-1.el5.x86_64 [71.7 MiB]	Changelog by John (2010-12-20): - New snapshot from cctbx website 2010_12_20_0059 - Fixes break with Olex2 trunk requirements
cctbx-201012152312-1.el5.i386 [63.0 MiB]	Changelog by John (2010-12-16): - New snapshot from cctbx website 2010_12_15_2312
cctbx-201012152312-1.el5.x86_64 [71.6 MiB]	Changelog by John (2010-12-16): - New snapshot from cctbx website 2010_12_15_2312
cctbx-201012082044-1.el5.i386 [62.9 MiB]	Changelog by John (2010-12-09): - New snapshot from cctbx website 2010_12_08_2044
cctbx-201012082044-1.el5.x86_64 [71.5 MiB]	Changelog by John (2010-12-09): - New snapshot from cctbx website 2010_12_08_2044

Update: platon-100907-1.el5

Fri, 10 Sep 2010 18:07:16 +0000

Package: platon
Summary: PLATON is a versatile SHELX97 compatible multipurpose crystallographic tool

Description:
PLATON is a versatile SHELX97 compatible multipurpose crystallographic tool. Most PLATON features complement those available in the excellent and widely distributed SHELX97 package for crystal structure determination and refinement. Historically (1980) PLATON started out as a program for the automated calculation of derived geometrical data (i.e. bond distances, bond angles and torsion angles, including su's (esd's)) for structures refined with SHELX76. Since then, that basic function evolved into an automatic function to calculate everything of possible interest (both intra- and intermolecular)for a given structural parameter set (Instruction: CALC). Over time, various other tools were introduced (Molecular Graphics i.e. PLUTON & ORTEP, Absorption correction, Data Validation etc.), some of which requiring a reflection datafile as well. Several functions in PLATON (e.g. SPGR and EXOR) are there to implement calculations needed for datareduction, structure determination and refinement with a program system called 'SYSTEM-S'. Reference: A.L.Spek (2008) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands. or A.L.Spek, J.Appl.Cryst. 2003, 36, 7-13 A.L.Spek Acta Cryst. 2009, D65, 148-155

Changes:

platon-100907-1.el5.i386 [8.8 MiB]	Changelog by John (2010-09-10): - 100907 version - Minor Update
platon-100907-1.el5.x86_64 [8.9 MiB]	Changelog by John (2010-09-10): - 100907 version - Minor Update

Update: f3d-100119-1.el5.debroglie

Thu, 21 Jan 2010 22:30:46 +0000

Package: f3d
Summary: 3D visualisation of electron density maps

Description:
In small molecule crystallography, unlike protein crystallography, it is unusual to look at electron density maps. However, in certain circumstances, such as disorder, a program such as Michal Husak's MCE is an invaluable tool, but one which is unfortunately only available for Windows. F3D is designed to bring the same functionality to UNIX (and Linux) based computers, and includes many additional features. Reference: Duncan M. Tooke* and Anthony L. Spek Fourier3D: visualization of electron density and solvent-accessible voids in small-molecule crystallography J.Appl.Cryst. 2005, 38, 572-573

Changes:

f3d-100119-1.el5.debroglie.x86_64 [92 KiB]	Changelog by Pascal (2010-01-19): - add desktop file - switch from mozilla to htmlview for browser launch
f3d-100119-1.el5.debroglie.i386 [89 KiB]	Changelog by Pascal (2010-01-19): - add desktop file - switch from mozilla to htmlview for browser launch

Update: dirdif-2008.3-1.el5

Wed, 09 Dec 2009 17:24:30 +0000

Package: dirdif
Summary: DIRDIF-2008 is a program for solving crystal structures

Description:
A computer program for Crystal Structure Determination by Patterson Methods and Direct Methods applied to Difference Structure Factors. Reference: P.T. Beurskens, G. Beurskens, R. de Gelder, S. Garcia-Granda, R.O. Gould, and J.M.M. Smits (2008). The DIRDIF2008 program system, Crystallography Laboratory, University of Nijmegen, The Netherlands.

Changes:

dirdif-2008.3-1.el5.x86_64 [1.8 MiB]

Changelog by John (2009-12-09):

- First test build and rpm creation
- DIRDIF-2008.3  15 Aug. 2008
        Major changes in DIRDIF-2008 relative to DIRDIF-1999:
- it is one single program (it was a collection of many programs)
- it is computer independent
- it accepts more sets in ATMOD ( file for molecular search fragments )
- it analyses all possible atoms sets obtained from the Patterson
  ( both for heavy atom structures and for Vector Search procedures )
- it includes a generation program for flexible molecular fragments
- and all is fully automatic: no control data needed
- the use of the SHELX ccode.ins and ccode.res files has been changed
- it is freely available for all non-commercial users

dirdif-2008.3-1.el5.i386 [1.7 MiB]

Changelog by John (2009-12-09):

- First test build and rpm creation
- DIRDIF-2008.3  15 Aug. 2008
        Major changes in DIRDIF-2008 relative to DIRDIF-1999:
- it is one single program (it was a collection of many programs)
- it is computer independent
- it accepts more sets in ATMOD ( file for molecular search fragments )
- it analyses all possible atoms sets obtained from the Patterson
  ( both for heavy atom structures and for Vector Search procedures )
- it includes a generation program for flexible molecular fragments
- and all is fully automatic: no control data needed
- the use of the SHELX ccode.ins and ccode.res files has been changed
- it is freely available for all non-commercial users

Update: moliso-2.0.5-2.el5

Tue, 01 Dec 2009 18:53:59 +0000

Package: moliso
Summary: A program for colour-mapped iso-surfaces

Description:
Moliso is a program to generate color mapped transparent 3D iso-surfaces from experimental XD grid and gaussian cube files. Reference: HÃ¼bschle C.B. and Luger P. ,J. Appl. Cryst. (2006). 39, 901-904

Changes:

moliso-2.0.5-2.el5.i386 [2.8 MiB]	Changelog by John (2009-12-01): - Changed licence from BSD to GPLv3 - Requires mjpegtools bumped due not present in standard Fedora need to make sure all supported repos have access to rpmfusion
moliso-2.0.5-2.el5.x86_64 [2.8 MiB]	Changelog by John (2009-12-01): - Changed licence from BSD to GPLv3 - Requires mjpegtools bumped due not present in standard Fedora need to make sure all supported repos have access to rpmfusion
moliso-2.0.5-1.el5.i386 [2.8 MiB]	Changelog by John (2009-12-01): - Fixed ADP bug - New snapshot - Added README, LICENCE and COPY text files & examples to docs - Added rquires ffmpeg and mjpegtools
moliso-2.0.5-1.el5.x86_64 [2.8 MiB]	Changelog by John (2009-12-01): - Fixed ADP bug - New snapshot - Added README, LICENCE and COPY text files & examples to docs - Added rquires ffmpeg and mjpegtools
moliso-2.0.0-2.el5.i386 [635 KiB]	Changelog by John (2009-11-17): - Corrected buildrequires to include: mesa-libGLU-devel freeglut-devel
moliso-2.0.0-2.el5.x86_64 [653 KiB]	Changelog by John (2009-11-17): - Corrected buildrequires to include: mesa-libGLU-devel freeglut-devel

Update: opix-090820-7.el5

Mon, 24 Aug 2009 11:05:35 +0000

Package: opix
Summary: Tools for the calculation of intermolecular interactions & crystal energies

Description:
OPiX is a program package for the calculation of molecular and intermolecular properties. It has been designed for organic molecules and crystals, but it can be useful for other systems too. It is written in featureless fortran and it compiles and operates on all types of computers. Units are angstrom for all lengths and coordinates (except fractional coordinates), and kJ mol-1 for all energies. These units are embedded in the code at several places and the package cannot be reconverted to other units. OPiX uses file-to file input options, and there are no windows or menus. Some programs require interactive input from keyboard. All modules check input files for errors, and try to prevent the user from taking forbidden paths or attempting impossible calculations. Error messages are issued, with a tentative explanation of the problem and suggestions. The screening is not (cannot) be 100% foolproof. Additional infomations and output explanations are given in the Worked Examples section. Reference: Gavezzotti, A. Calculation of lattice energies of organic crystals: the PIXEL integration method in comparison with more traditional methods Z. Krist. 2005, 220, 499-510. Further information: Gavezzotti, A. * Thu Aug 20 2009 John <rpm at x hyphen rayman dot co dot uk> - 0908020-3 - Removed optimisation of code as caused inconsistent results The Pixel module of the OPiX computer program package: affordable calculation of intermolecular interaction energies for large organic molecules and crystals In: Newsletter nov. 2006, International Union of Crystallography, Commission for Crystallographic Computing (Chair: A.L.Spek), pp. 45-58.

Changes:

opix-090820-7.el5.i386 [6.2 MiB]	Changelog by John (2009-08-20): - Removed -O3 compile option
opix-090820-7.el5.x86_64 [6.3 MiB]	Changelog by John (2009-08-20): - Removed -O3 compile option