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Revision: 24
Committed: Mon Jul 7 23:29:55 2008 UTC (11 years, 1 month ago) by wdelano
File size: 1770 byte(s)
Log Message:
updated readme
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1 FreeMOL Design Document (DRAFT ideas subject to further refinement)
2
3 Goal:
4
5 Aggregate a small set open-source software projects together into a
6 maintainable form which can support integration with PyMOL and other
7 interactive applications via platform-specific binary distributions.
8
9 Structure:
10
11 "src" top-level directory with a set of subdirectories containing
12 source code for the various FreeMOL packages
13
14 "freemol" top-level directory is a prototype framework for holding
15 executables and other required runtime files in typical "unix-like"
16 subdirectories: (freemol/bin, freemol/lib, freemol/share,
17 freemol/man, and so forth) The FREEMOL environment variable should
18 point at this directory.
19
20 Compilation:
21
22 Assuming the the FREEMOL environment variable has been defined,
23 each package can be compiled and installed into $FREEMOL by cd'ing
24 to its souce directory and issuing the following sequence of commands:
25
26 ./configure
27 make
28 make install
29
30 Followed by a
31
32 make clean
33
34 to get rid of object code, intermediate files, etc.
35
36 Deployment:
37
38 A FreeMOL binary distribution would be a tar or zipped archive of
39 the $FREEMOL folder containing executables compiled for a specific
40 architecture.
41
42 Installation would amount to extraction of the archive and setting
43 of the FREEMOL environment variable to that PyMOL and other packages
44 can subquently locate and rely upon the freemol executables.
45
46 Pragmatic decisions:
47
48 Rely upon unix-like shell-based compilation (MinGW/Cygwin on Win32)
49
50 Stick with standalone, command-line only packages which have few if
51 any dependencies
52
53 Confirmed FreeMOL Packages:
54
55 mengine (TJ)
56 mpeg_encode (Warren)
57
58 Proposed FreeMOL Packages
59
60 apbs
61 python
62 rdkit
63 openbabel