Revision: 21558
http://sourceforge.net/p/jmol/code/21558
Author: hansonr
Date: 2017-04-27 04:34:08 +0000 (Thu, 27 Apr 2017)
Log Message:
-----------
CIP validates for Rules 1-5 for 86 compounds -- 763 lines
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
Modified: trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java
===================================================================
--- trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java 2017-04-27 04:06:58 UTC
(rev 21557)
+++ trunk/Jmol/src/org/jmol/symmetry/CIPChirality.java 2017-04-27 04:34:08 UTC
(rev 21558)
@@ -641,7 +641,6 @@
break;
}
}
-
if (currentRule == 5)
cipAtom.isPseudo = true;
}
@@ -648,9 +647,9 @@
if (isChiral) {
rs = (!isAlkene ? cipAtom.checkHandedness()
: cipAtom.atoms[0].isDuplicate ? STEREO_S : STEREO_R);
+ if (cipAtom.isPseudo && !isAlkene)
+ rs = rs | JC.CIP_CHIRALITY_PSEUDO_FLAG;
}
- if (cipAtom.isPseudo && !isAlkene)
- rs = rs | JC.CIP_CHIRALITY_PSEUDO_FLAG;
if (Logger.debugging)
Logger.info(atom + " " + rs);
if (Logger.debugging)
@@ -2130,21 +2129,11 @@
* @return 0 (TIED), -1 (A_WINS), or 1 (B_WINS)
*/
private int checkRule5(CIPAtom b) {
- // TODO
- System.out.println("Rule 5 for " + this + " vs. " + b);
+ if (isTerminal || isDuplicate)
+ return TIED;
int isRa = ";srSR;".indexOf(getWorkingChirality());
int isRb = ";srSR;".indexOf(b.getWorkingChirality());
- if (isRa != isRb)
- return (isRa > isRb ? A_WINS : B_WINS);
- if (rule4List == null || b.rule4List == null)
- return TIED;
- for (int i = 0; i < 4; i++)
- if (rule4List[i] != null) {
- System.out.println(PT.toJSON(this + ".rule4List", rule4List));
- System.out.println(PT.toJSON(b + ".rule4List", b.rule4List));
- break;
- }
- return TIED;
+ return (isRa == isRb ? TIED : isRa > isRb ? A_WINS : B_WINS);
}
/**
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