Revision: 21632
http://sourceforge.net/p/jmol/code/21632
Author: hansonr
Date: 2017-06-07 03:02:12 + (Wed, 07 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.18.1" // 2017.06.06
bug fix: CIP misses Rule 4b cases where a branching atom has R or S chirality.
-- see
Revision: 21633
http://sourceforge.net/p/jmol/code/21633
Author: hansonr
Date: 2017-06-08 12:51:21 + (Thu, 08 Jun 2017)
Log Message:
---
CIP: 6/8/2017 Jmol 14.18.2 removed unnecessary presort for Rule 1b
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmet
Revision: 21634
http://sourceforge.net/p/jmol/code/21634
Author: hansonr
Date: 2017-06-12 05:33:38 + (Mon, 12 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.18.2"
bug fix: CIP gives wrong alkene root distance for cyclopropene
Modified Paths:
--
trun
Revision: 21635
http://sourceforge.net/p/jmol/code/21635
Author: hansonr
Date: 2017-06-14 18:41:46 + (Wed, 14 Jun 2017)
Log Message:
---
John Sharley branch -- NBO6Pro
Added Paths:
---
branches/jns2017/
branches/jns2017/Jmol/
This was sent by the Source
Revision: 21636
http://sourceforge.net/p/jmol/code/21636
Author: hansonr
Date: 2017-06-17 12:04:50 + (Sat, 17 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.19.1"
new feature: WRITE "SDF" implements atom value V nnn ... information
-- requires assigning the data p
Revision: 21637
http://sourceforge.net/p/jmol/code/21637
Author: hansonr
Date: 2017-06-20 04:06:22 + (Tue, 20 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.19.1"
new feature: WRITE "SDF" implements atom value V nnn ... information
-- requires assigning the data p
Revision: 21638
http://sourceforge.net/p/jmol/code/21638
Author: hansonr
Date: 2017-06-21 16:01:30 + (Wed, 21 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.19.1"
bug fix: scirpt array context [3 -0] becomes [3], as in [3 - 0]
new feature: WRITE "SDF" implements at
Revision: 21639
http://sourceforge.net/p/jmol/code/21639
Author: hansonr
Date: 2017-06-22 16:44:35 + (Thu, 22 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.19.1"
bug fix: CENTERAT ABSOLUTE broken (since forever?)
bug fix: SPIN quaternion {0 0 -1 0} still does a pos
Revision: 21640
http://sourceforge.net/p/jmol/code/21640
Author: hansonr
Date: 2017-06-25 20:37:45 + (Sun, 25 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.19.1"
bug fix: CIPChirality: minor fixes for Rule 4b and 5 for BH64_012-015; better
atropisomer check
bug fi
Revision: 21641
http://sourceforge.net/p/jmol/code/21641
Author: hansonr
Date: 2017-06-25 23:19:27 + (Sun, 25 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.19.2"
bug fix: SMILES generator can show wrong @/@@ or stereochemical type for some
allenes and cumulenes
Revision: 21642
http://sourceforge.net/p/jmol/code/21642
Author: hansonr
Date: 2017-06-27 04:28:53 + (Tue, 27 Jun 2017)
Log Message:
---
CIP Rule 4b fix; not generating chiral auxiliaries correctly (not sorting
through Rule 5).
Still an issue with Mata sequences, I thin
Revision: 21643
http://sourceforge.net/p/jmol/code/21643
Author: hansonr
Date: 2017-06-27 07:36:29 + (Tue, 27 Jun 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.1"
new feature: BZ2 compressed file reader
-- uses org.apache.tools.bzip2.CBZip2InputStream v. 1.9.6
-
Revision: 21644
http://sourceforge.net/p/jmol/code/21644
Author: hansonr
Date: 2017-06-28 19:02:01 + (Wed, 28 Jun 2017)
Log Message:
---
CIP rewrite for 4b/5
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/
Revision: 21645
http://sourceforge.net/p/jmol/code/21645
Author: hansonr
Date: 2017-06-28 22:45:07 + (Wed, 28 Jun 2017)
Log Message:
---
CIP rewrite for 4b/5
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/
Revision: 21646
http://sourceforge.net/p/jmol/code/21646
Author: hansonr
Date: 2017-07-03 13:12:40 + (Mon, 03 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.1"
new feature: BZ2 compressed file reader
-- uses org.apache.tools.bzip2.CBZip2InputStream v. 1.9.6
-
Revision: 21647
http://sourceforge.net/p/jmol/code/21647
Author: hansonr
Date: 2017-07-03 15:12:15 + (Mon, 03 Jul 2017)
Log Message:
---
* 7/3/17 Jmol 14.20.1 major rewrite to correct and simplify logic; full
validation
* for 433 structures (many duplicates) in AY236
Revision: 21648
http://sourceforge.net/p/jmol/code/21648
Author: hansonr
Date: 2017-07-05 02:10:59 + (Wed, 05 Jul 2017)
Log Message:
---
logic clean-up 908 lines
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/
Revision: 21649
http://sourceforge.net/p/jmol/code/21649
Author: hansonr
Date: 2017-07-05 17:43:33 + (Wed, 05 Jul 2017)
Log Message:
---
840 line CIPChirality rewrite - streamlined logic
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.ja
Revision: 21650
http://sourceforge.net/p/jmol/code/21650
Author: hansonr
Date: 2017-07-06 00:13:14 + (Thu, 06 Jul 2017)
Log Message:
---
* 7/4/17 Jmol 14.20.1 major rewrite to correct and simplify logic; full
validation
* for 433 structures (many duplicates) in AY236
Revision: 21651
http://sourceforge.net/p/jmol/code/21651
Author: hansonr
Date: 2017-07-06 07:19:40 + (Thu, 06 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.1"
new feature: BZ2 compressed file reader
-- uses org.apache.tools.bzip2.CBZip2InputStream v. 1.9.6
-
Revision: 21652
http://sourceforge.net/p/jmol/code/21652
Author: hansonr
Date: 2017-07-06 12:37:34 + (Thu, 06 Jul 2017)
Log Message:
---
* 7/6/17 Jmol 14.20.1 major rewrite to correct and simplify logic; full
validation
* for 433 structures (many duplicates) in AY236
Revision: 21653
http://sourceforge.net/p/jmol/code/21653
Author: hansonr
Date: 2017-07-06 12:38:51 + (Thu, 06 Jul 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry/CI
Revision: 21654
http://sourceforge.net/p/jmol/code/21654
Author: hansonr
Date: 2017-07-07 13:45:55 + (Fri, 07 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.2"
bug fix: write SDF and write MOL do not set atom parity field
bug fix: JavaScript JSmol broken for chir
Revision: 21655
http://sourceforge.net/p/jmol/code/21655
Author: hansonr
Date: 2017-07-07 14:36:40 + (Fri, 07 Jul 2017)
Log Message:
---
minor logic simplification 836 lines
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified:
Revision: 21656
http://sourceforge.net/p/jmol/code/21656
Author: hansonr
Date: 2017-07-07 14:47:49 + (Fri, 07 Jul 2017)
Log Message:
---
* 7/7/17 Jmol 14.20.1 minor coding efficiencies (833 lines)
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPC
Revision: 21657
http://sourceforge.net/p/jmol/code/21657
Author: hansonr
Date: 2017-07-08 16:34:52 + (Sat, 08 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.2" // 2017.07.08
bug fix: CIPChirality adding presort for Rules 4a and 4c (test12.mol; 828
lines)
bug fi
Revision: 21658
http://sourceforge.net/p/jmol/code/21658
Author: hansonr
Date: 2017-07-10 00:51:36 + (Mon, 10 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.2" // 2017.07.09
bug fix: CIPChirality adding presort for Rules 4a and 4c (test12.mol; 828
lines)
bug fi
Revision: 21659
http://sourceforge.net/p/jmol/code/21659
Author: hansonr
Date: 2017-07-14 00:01:09 + (Fri, 14 Jul 2017)
Log Message:
---
better spiro testing
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/
Revision: 21660
http://sourceforge.net/p/jmol/code/21660
Author: hansonr
Date: 2017-07-14 00:01:41 + (Fri, 14 Jul 2017)
Log Message:
---
casting issue with _M.molData
Modified Paths:
--
trunk/Jmol/src/org/jmol/script/SV.java
Modified: trunk/Jmol/src/org
Revision: 21661
http://sourceforge.net/p/jmol/code/21661
Author: hansonr
Date: 2017-07-14 12:23:05 + (Fri, 14 Jul 2017)
Log Message:
---
20% speed improvement
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src
Revision: 21663
http://sourceforge.net/p/jmol/code/21663
Author: hansonr
Date: 2017-07-20 04:58:30 + (Thu, 20 Jul 2017)
Log Message:
---
missing apache GZip tools in Jmol.jar and JSmol
Modified Paths:
--
trunk/Jmol/build.xml
Modified: trunk/Jmol/build.x
Revision: 21664
http://sourceforge.net/p/jmol/code/21664
Author: hansonr
Date: 2017-07-20 11:24:34 + (Thu, 20 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.3" // 2017.07.20
bug fix: CIPChirality tests for CIP1966#31,#32 douple spirans and C3 compounds
bug fix: C
Revision: 21666
http://sourceforge.net/p/jmol/code/21666
Author: hansonr
Date: 2017-07-20 13:40:04 + (Thu, 20 Jul 2017)
Log Message:
---
CIP Rule 2 fix
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jm
Revision: 21667
http://sourceforge.net/p/jmol/code/21667
Author: hansonr
Date: 2017-07-20 14:06:47 + (Thu, 20 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.3" // 2017.07.20
bug fix: ROTATE should not stop spin if it does not initiate a spin
bug fix: CIPChirality
Revision: 21668
http://sourceforge.net/p/jmol/code/21668
Author: hansonr
Date: 2017-07-20 14:36:31 + (Thu, 20 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.3" // 2017.07.20
bug fix: ROTATE should not stop spin if it does not initiate a spin
bug fix: CIPChirality
Revision: 21670
http://sourceforge.net/p/jmol/code/21670
Author: hansonr
Date: 2017-07-21 22:22:08 + (Fri, 21 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.4"
bug fix: CIPChirality covers all special spiro cases and C3-symmetry
Modified Paths:
--
Revision: 21671
http://sourceforge.net/p/jmol/code/21671
Author: hansonr
Date: 2017-07-21 22:26:20 + (Fri, 21 Jul 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry/CI
Revision: 21672
http://sourceforge.net/p/jmol/code/21672
Author: hansonr
Date: 2017-07-21 22:31:33 + (Fri, 21 Jul 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry/CI
Revision: 21673
http://sourceforge.net/p/jmol/code/21673
Author: hansonr
Date: 2017-07-21 22:32:00 + (Fri, 21 Jul 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry/CI
Revision: 21674
http://sourceforge.net/p/jmol/code/21674
Author: hansonr
Date: 2017-07-21 22:33:07 + (Fri, 21 Jul 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry/CI
Revision: 21675
http://sourceforge.net/p/jmol/code/21675
Author: hansonr
Date: 2017-07-23 20:07:02 + (Sun, 23 Jul 2017)
Log Message:
---
adds Rule 6
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
trunk/Jmol/src/org/jmol/viewer/
Revision: 21676
http://sourceforge.net/p/jmol/code/21676
Author: hansonr
Date: 2017-07-23 20:07:50 + (Sun, 23 Jul 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry/CI
Revision: 21677
http://sourceforge.net/p/jmol/code/21677
Author: hansonr
Date: 2017-07-24 02:43:49 + (Mon, 24 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.4"
bug fix: CIPChirality new Rule 6 covers all special spiro cases and C3-symmetry
bug fix: SMILES generat
Revision: 21678
http://sourceforge.net/p/jmol/code/21678
Author: hansonr
Date: 2017-07-26 01:53:43 + (Wed, 26 Jul 2017)
Log Message:
---
Modified Paths:
--
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
trunk/Jmol/src/org/jmol/viewer/Jmol.proper
Revision: 21679
http://sourceforge.net/p/jmol/code/21679
Author: hansonr
Date: 2017-07-27 13:15:02 + (Thu, 27 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.4"
bug fix: SpartanSMOL reader for iSpartan files does not read charges or
vibrational mode data
Modifie
Revision: 21680
http://sourceforge.net/p/jmol/code/21680
Author: hansonr
Date: 2017-07-27 13:42:02 + (Thu, 27 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.4"
bug fix: SpartanSMOL reader for iSpartan files does not read charges or
vibrational mode data
Modifie
Revision: 21681
http://sourceforge.net/p/jmol/code/21681
Author: hansonr
Date: 2017-07-27 20:51:53 + (Thu, 27 Jul 2017)
Log Message:
---
Jmol.___JmolVersion="14.20.4"
bug fix: SpartanSMOL reader for iSpartan files does not read charges or
vibrational mode data
Modifie
Revision: 21682
http://sourceforge.net/p/jmol/code/21682
Author: hansonr
Date: 2017-07-29 14:00:00 + (Sat, 29 Jul 2017)
Log Message:
---
NBO6 development - 2017
Added Paths:
---
branches/yuke_liang/
This was sent by the SourceForge.net collaborative develop
Revision: 21683
http://sourceforge.net/p/jmol/code/21683
Author: hansonr
Date: 2017-07-29 14:01:45 + (Sat, 29 Jul 2017)
Log Message:
---
Removed Paths:
-
branches/yuke_liang/
This was sent by the SourceForge.net collaborative development platform, the
Revision: 21684
http://sourceforge.net/p/jmol/code/21684
Author: hansonr
Date: 2017-07-29 14:03:21 + (Sat, 29 Jul 2017)
Log Message:
---
NBO6 development summer 2017
Added Paths:
---
branches/yuke_liang/
branches/yuke_liang/Jmol/
This was sent by the So
Revision: 21685
http://sourceforge.net/p/jmol/code/21685
Author: hansonr
Date: 2017-07-29 14:06:23 + (Sat, 29 Jul 2017)
Log Message:
---
Removed Paths:
-
branches/yuke_liang/
This was sent by the SourceForge.net collaborative development platform, the
Revision: 21686
http://sourceforge.net/p/jmol/code/21686
Author: hansonr
Date: 2017-07-29 14:10:42 + (Sat, 29 Jul 2017)
Log Message:
---
NBO development branch for Yuke Liang, UW Madison
Added Paths:
---
branches/nbo-yl/
branches/nbo-yl/Jmol/
This was s
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