From: <mig...@us...> - 2007-03-18 12:02:56
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Revision: 8136 http://svn.sourceforge.net/cdk/?rev=8136&view=rev Author: miguelrojasch Date: 2007-03-17 02:27:42 -0700 (Sat, 17 Mar 2007) Log Message: ----------- added new Elements to calculate charges. P and Si. Modified Paths: -------------- trunk/cdk/src/org/openscience/cdk/charges/GasteigerMarsiliPartialCharges.java trunk/cdk/src/org/openscience/cdk/charges/GasteigerPEPEPartialCharges.java Modified: trunk/cdk/src/org/openscience/cdk/charges/GasteigerMarsiliPartialCharges.java =================================================================== --- trunk/cdk/src/org/openscience/cdk/charges/GasteigerMarsiliPartialCharges.java 2007-03-16 15:14:57 UTC (rev 8135) +++ trunk/cdk/src/org/openscience/cdk/charges/GasteigerMarsiliPartialCharges.java 2007-03-17 09:27:42 UTC (rev 8136) @@ -249,6 +249,10 @@ factors[1] = 13.79; factors[2] = 0.47;/*0.47*/ } + } else if (AtomSymbol.equals("Si")) {// <--not correct + factors[0] = 8.10;// <--not correct + factors[1] = 7.92;// <--not correct + factors[2] = 1.78;// <--not correct } else if (AtomSymbol.equals("P")) { factors[0] = 8.90; factors[1] = 8.32; Modified: trunk/cdk/src/org/openscience/cdk/charges/GasteigerPEPEPartialCharges.java =================================================================== --- trunk/cdk/src/org/openscience/cdk/charges/GasteigerPEPEPartialCharges.java 2007-03-16 15:14:57 UTC (rev 8135) +++ trunk/cdk/src/org/openscience/cdk/charges/GasteigerPEPEPartialCharges.java 2007-03-17 09:27:42 UTC (rev 8136) @@ -598,6 +598,16 @@ factors[1] = 11.86; factors[2] = 7.32; } + } else if (AtomSymbol.equals("P")) {// <--No correct + if(ac.getMaximumBondOrder(ac.getAtom(i)) > 1){ + factors[0] = 10.73;// <--No correct + factors[1] = 11.16;// <--No correct + factors[2] = 6.81;// <--No correct + }else { + factors[0] = 9.60;// <--No correct + factors[1] = 13.32;// <--No correct + factors[2] = 2.72;// <--No correct + } } else if (AtomSymbol.equals("S")) { if(ac.getMaximumBondOrder(ac.getAtom(i)) > 1){ This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |