CVS log for ccp4/src/areaimol.f

CVS log for ccp4/src/areaimol.f
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Revision 1.35 / (view) - annotate - [select for diffs] , Fri Sep 10 21:13:20 2010 UTC (20 months, 1 week ago) by mdw
Branch: MAIN
CVS Tags: series-6_2-root, series-6_2, release-6_2_995, release-6_2_994, release-6_2_993, release-6_2_992, release-6_2_991, release-6_2_0, release-6_1_24, pre-merge-30_07_11, post-merge-30_07_11, branch-30_07_11, HEAD
Changes since 1.34: +2 -2 lines
Diff to previous 1.34

Allow for longer spacegroup names, see #4331

Revision 1.34 / (view) - annotate - [select for diffs] , Wed Jun 17 15:29:56 2009 UTC (2 years, 11 months ago) by rmk65
Branch: MAIN
CVS Tags: pre-merge-release-6_1_3, pre-merge-13_08_2009, pre-merge-07_09_2010, post_merge-13_08_2009, post-merge-release-6_1_3, post-merge-07_09_2010
Changes since 1.33: +159 -13 lines
Diff to previous 1.33

Baubles changes from Alex S

Revision 1.33 / (view) - annotate - [select for diffs] , Mon Jan 28 14:13:13 2008 UTC (4 years, 3 months ago) by mdw
Branch: MAIN
CVS Tags: series-6_1-root, series-6_1, series-6_0_99e-root, series-6_0_99e, series-6_0_99d-root, series-6_0_99d, release-6_1_3, release-6_1_2, release-6_1_13, release-6_1_1, release-6_1_0, pre_xia2_remove, pre-merge-6_0_99e, pre-merge-6_0_99d, pre-merge-20_4_2009, post-merge-6_0_99d, post-merge-20_4_2009, merge-release_6_1_0, merge-5_8_2008, branch-merge-20_4_2009, branch-merge-13_08_2009, branch-merge-07_09_2010
Changes since 1.32: +7 -3 lines
Diff to previous 1.32

Point to MATCHUP keyword, if s/r MATCHUP finds no common atoms

Revision 1.32 / (view) - annotate - [select for diffs] , Mon Jan 28 13:55:52 2008 UTC (4 years, 3 months ago) by mdw
Branch: MAIN
Changes since 1.31: +2 -2 lines
Diff to previous 1.31

Increase dimension of SEQ in WATERAREA
It should be number of waters, but safest to use MAXATOM

Revision 1.31 / (view) - annotate - [select for diffs] , Mon Dec 10 13:55:33 2007 UTC (4 years, 5 months ago) by pjx
Branch: MAIN
Changes since 1.30: +38 -54 lines
Diff to previous 1.30

Bug #2737: another update to areaimol.f from Ian Tickle, removing the
dependence on the newuoa library and also increasing the default PNTDEN to
15.

Revision 1.30 , Wed Nov 14 13:22:23 2007 UTC (4 years, 6 months ago) by pjx
Branch: MAIN
Changes since 1.29: +1 -1 lines
FILE REMOVED

Removed in order to move areaimol.f to the areaimol_ subdirectory.

Revision 1.28.2.1 / (view) - annotate - [select for diffs] , Tue Oct 17 07:16:22 2006 UTC (5 years, 7 months ago) by pjx
Branch: release-6_0_patch
CVS Tags: release-6_0_2, merge-6_0_patch_240407, merge-6_0_patch_100907
Changes since 1.28: +2 -2 lines
Diff to previous 1.28 to next main 1.29

Bug #1843: increase size of MAXNET parameter at Eleanor's request, to deal
with larger proteins (duplicates revision 1.29 in main branch).

Revision 1.29 / (view) - annotate - [select for diffs] , Tue Oct 17 07:14:09 2006 UTC (5 years, 7 months ago) by pjx
Branch: MAIN
Changes since 1.28: +2 -2 lines
Diff to previous 1.28

Bug #1843: increase size of MAXNET parameter at Eleanor's request, to deal
with larger proteins.

Revision 1.28 / (view) - annotate - [select for diffs] , Tue Sep 6 11:25:08 2005 UTC (6 years, 8 months ago) by mdw
Branch: MAIN
CVS Tags: release-6_0_1, release-6_0
Branch point for: release-6_0_patch
Changes since 1.27: +2 -2 lines
Diff to previous 1.27

update licence banners

Revision 1.27 / (view) - annotate - [select for diffs] , Wed Aug 31 10:43:51 2005 UTC (6 years, 8 months ago) by pjx
Branch: MAIN
Changes since 1.26: +26 -12 lines
Diff to previous 1.26

Parameterise the maximum number of symmetry operators, and increase this
number from 12 to 60.

Revision 1.26 / (view) - annotate - [select for diffs] , Fri Jun 24 17:34:04 2005 UTC (6 years, 11 months ago) by pjx
Branch: MAIN
Changes since 1.25: +161 -46 lines
Diff to previous 1.25

Implemented REPORT keyword which allows user to toggle reporting of the
contact areas, and of the area-per-residue (bug #1168).

Revision 1.25 / (view) - annotate - [select for diffs] , Wed May 11 12:44:05 2005 UTC (7 years ago) by pjx
Branch: MAIN
Changes since 1.24: +11 -5 lines
Diff to previous 1.24

Improve the error message if MAXNET is exceeded.

Revision 1.24 / (view) - annotate - [select for diffs] , Fri Jan 30 10:01:29 2004 UTC (8 years, 3 months ago) by pjx
Branch: MAIN
CVS Tags: release-5_0_binaries, release-5_0_2, release-5_0_1_patch, release-5_0_1, release-5_0, pre_fft_swap, CCP4-auto
Changes since 1.23: +2 -2 lines
Diff to previous 1.23

Increased MAXNET parameter to 6000000.

Revision 1.23 / (view) - annotate - [select for diffs] , Mon Jan 26 10:08:17 2004 UTC (8 years, 3 months ago) by mdw
Branch: MAIN
Changes since 1.22: +9 -3 lines
Diff to previous 1.22

add new licence banners

Revision 1.22 / (view) - annotate - [select for diffs] , Wed May 14 11:45:13 2003 UTC (9 years ago) by pjx
Branch: MAIN
Changes since 1.21: +13 -13 lines
Diff to previous 1.21

Increase ATOMSTOREs from 10 to 14 characters to store ATNAM from input
file, then use this when writing the output file.

Revision 1.21 / (view) - annotate - [select for diffs] , Tue Jul 30 16:19:54 2002 UTC (9 years, 9 months ago) by awa
Branch: MAIN
Changes since 1.20: +3 -2 lines
Diff to previous 1.20

CV - change USE_COORDS from LOGICAL*1 to LOGICAL

Revision 1.20.2.1 / (view) - annotate - [select for diffs] , Tue Jul 30 16:19:25 2002 UTC (9 years, 9 months ago) by awa
Branch: release-4_2_1_patch
CVS Tags: release-4_2_2
Changes since 1.20: +3 -2 lines
Diff to previous 1.20 to next main 1.21

CV - change USE_COORDS from LOGICAL*1 to LOGICAL

Revision 1.20 / (view) - annotate - [select for diffs] , Fri Jun 14 16:17:10 2002 UTC (9 years, 11 months ago) by ccb
Branch: MAIN
CVS Tags: release-4_2_1
Branch point for: release-4_2_1_patch
Changes since 1.19: +2 -2 lines
Diff to previous 1.19

trailing spaces take line length beyond 72 (CV)

Revision 1.19 / (view) - annotate - [select for diffs] , Fri Jun 14 14:22:06 2002 UTC (9 years, 11 months ago) by ccb
Branch: MAIN
Changes since 1.18: +2 -2 lines
Diff to previous 1.18

additional ) removed (CV)

Revision 1.18 / (view) - annotate - [select for diffs] , Fri Mar 15 09:39:10 2002 UTC (10 years, 2 months ago) by pjx
Branch: MAIN
CVS Tags: release-4_2
Changes since 1.17: +8 -6 lines
Diff to previous 1.17

Fixed some format statements which gave warnings under OSF1.

Revision 1.17 / (view) - annotate - [select for diffs] , Tue Mar 5 09:37:29 2002 UTC (10 years, 2 months ago) by pjx
Branch: MAIN
Changes since 1.16: +51 -40 lines
Diff to previous 1.16

Fixed broken MATCHUP subroutine.

Revision 1.16 / (view) - annotate - [select for diffs] , Mon Mar 4 17:24:00 2002 UTC (10 years, 2 months ago) by pjx
Branch: MAIN
Changes since 1.15: +1132 -343 lines
Diff to previous 1.15

A substantial number of changes:
1. Ignores hydrogens in input files.
2. Also calculates contact area per residue, chain and molecule.
3. MATCHUP keyword for DIFFMODE COMPARE allows comparision of different
   confirmations.
4. Handling of unknown atom types improved.
5. Fixed SEARCHISOLATED s/r (was broken) and extended to cluster buried atoms.
6. Allow very large probe radii (up to 25A - required increased dimensions).
7. Added code for developmental DIFFMODE CAVITY - not fully implemented.

Revision 1.14.2.1 / (view) - annotate - [select for diffs] , Wed Sep 26 13:42:13 2001 UTC (10 years, 7 months ago) by pjx
Branch: release-4_1_1_patch
Changes since 1.14: +18 -2 lines
Diff to previous 1.14 to next main 1.15

Trap and ignore ANISOU cards in input file.

Revision 1.15 / (view) - annotate - [select for diffs] , Fri May 11 09:04:37 2001 UTC (11 years ago) by pjx
Branch: MAIN
Changes since 1.14: +18 -2 lines
Diff to previous 1.14

Trap and ignore ANISOU cards in input file.

Revision 1.14 / (view) - annotate - [select for diffs] , Thu Feb 8 15:23:16 2001 UTC (11 years, 3 months ago) by pjx
Branch: MAIN
CVS Tags: release-4_1_1
Branch point for: release-4_1_1_patch
Changes since 1.13: +16 -8 lines
Diff to previous 1.13

Extended search volume for TRANS mode - now goes up to +/-2 lattice
vectors in each direction.

Revision 1.13 / (view) - annotate - [select for diffs] , Thu Nov 2 14:43:03 2000 UTC (11 years, 6 months ago) by pjx
Branch: MAIN
CVS Tags: release-4_1
Changes since 1.12: +33 -10 lines
Diff to previous 1.12

Parameterised some arrays and added some error traps to s/r SEARCHISOLATED.

Revision 1.12 / (view) - annotate - [select for diffs] , Tue Oct 24 07:00:58 2000 UTC (11 years, 7 months ago) by pjx
Branch: MAIN
Changes since 1.11: +2 -2 lines
Diff to previous 1.11

Minor format correction from PRE.

Revision 1.11 / (view) - annotate - [select for diffs] , Wed Jun 14 14:52:46 2000 UTC (11 years, 11 months ago) by pjx
Branch: MAIN
Changes since 1.10: +1 -102 lines
Diff to previous 1.10

Removed subroutines MATMUL4 and INV44 (now in modlib).

Revision 1.10 / (view) - annotate - [select for diffs] , Wed Dec 8 08:23:13 1999 UTC (12 years, 5 months ago) by pjx
Branch: MAIN
CVS Tags: release-4_0_1, release-4_0
Changes since 1.9: +5 -3 lines
Diff to previous 1.9

Moved some summary tags.

Revision 1.9 / (view) - annotate - [select for diffs] , Tue Nov 2 16:37:28 1999 UTC (12 years, 6 months ago) by mdw
Branch: MAIN
Changes since 1.8: +58 -2 lines
Diff to previous 1.8

log output html-ised

Revision 1.8 / (view) - annotate - [select for diffs] , Mon Oct 25 08:31:18 1999 UTC (12 years, 7 months ago) by pjx
Branch: MAIN
Changes since 1.7: +3 -3 lines
Diff to previous 1.7

Fixed minor bug for reading in files.

Revision 1.7 / (view) - annotate - [select for diffs] , Mon Oct 11 14:10:50 1999 UTC (12 years, 7 months ago) by pjx
Branch: MAIN
Changes since 1.6: +79 -184 lines
Diff to previous 1.6

1. S/r READIN updated to use rwbrook routines to read pdb files
2. Fixed bug in isolated area search

Revision 1.6 / (view) - annotate - [select for diffs] , Thu Oct 7 10:57:17 1999 UTC (12 years, 7 months ago) by pjx
Branch: MAIN
Changes since 1.5: +353 -22 lines
Diff to previous 1.5

1. Fixed problem with TRANS function (didn't do translations for second
   calculation in some cases)
2. New function: search for isolated areas of surface in modes nohoh or all
3. Added extra comments in logfile at start of each calculation, in
   analysis of waters and in analysis of area differences.

Revision 1.5 / (view) - annotate - [select for diffs] , Tue Sep 28 16:14:23 1999 UTC (12 years, 7 months ago) by pjx
Branch: MAIN
Changes since 1.4: +8 -5 lines
Diff to previous 1.4

Changed to use NOHOH as default mode.

Revision 1.4 / (view) - annotate - [select for diffs] , Mon Sep 20 13:52:10 1999 UTC (12 years, 8 months ago) by pjx
Branch: MAIN
Changes since 1.3: +3 -4 lines
Diff to previous 1.3

Program was skipping first atom in pdb input file; now fixed.

Revision 1.3 / (view) - annotate - [select for diffs] , Thu Mar 25 16:55:16 1999 UTC (13 years, 2 months ago) by pjx
Branch: MAIN
Changes since 1.2: +23 -15 lines
Diff to previous 1.2

Fixed bug which meant program always crashed if there were no SCALE cards
in input file.

Revision 1.2 / (view) - annotate - [select for diffs] , Thu Feb 18 10:12:02 1999 UTC (13 years, 3 months ago) by pjx
Branch: MAIN
CVS Tags: release-3_5_1, release-3_5
Changes since 1.1: +5 -7 lines
Diff to previous 1.1

Minor errors picked up by linux compilation.

Revision 1.1 / (view) - annotate - [select for diffs] , Fri Feb 12 14:16:09 1999 UTC (13 years, 3 months ago) by pjx
Branch: MAIN

Substantially updated version of the original unsupported AREAIMOL program,
also combining old DIFFAREA, RESAREA and WATERAREA.

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