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--- Begin Message ---Return-path: <[EMAIL PROTECTED]> Envelope-to: [EMAIL PROTECTED] Delivery-date: Sat, 26 Aug 2006 19:53:07 -0400 Received: from localhost ([127.0.0.1] helo=oaf.wireless) by oaf.wireless with esmtp (Exim 3.36 #1 (Debian)) id 1GH7xb-0005HC-00 for <[EMAIL PROTECTED]>; Sat, 26 Aug 2006 19:53:07 -0400 Received: from server16.imagelinkusa.net [70.84.8.226] by oaf.wireless with POP3 (fetchmail-6.3.4) for <[EMAIL PROTECTED]> (single-drop); Sat, 26 Aug 2006 19:53:07 -0400 (EDT) Received: from schwiet by server16.imagelinkusa.net with local-bsmtp (Exim 4.52) id 1GH6ti-00048G-Tp for [EMAIL PROTECTED]; Sat, 26 Aug 2006 18:45:05 -0400 X-Spam-Checker-Version: SpamAssassin 3.1.4 (2006-07-25) on server16.imagelinkusa.net X-Spam-Level: X-Spam-Status: No, score=-0.7 required=5.0 tests=BAYES_00,DATE_IN_PAST_06_12, FORGED_RCVD_HELO,NO_REAL_NAME autolearn=no version=3.1.4 Received: from [209.86.89.62] (helo=elasmtp-dupuy.atl.sa.earthlink.net) by server16.imagelinkusa.net with esmtp (Exim 4.52) id 1GH6ti-0001J5-GS for [EMAIL PROTECTED]; Sat, 26 Aug 2006 18:45:02 -0400 Received: from [66.167.233.186] (helo=gate.localdomain) by elasmtp-dupuy.atl.sa.earthlink.net with asmtp (Exim 4.34) id 1GH6to-0002BO-RV; Sat, 26 Aug 2006 18:45:08 -0400 Received: from oaf.wireless ([192.168.1.6]) by gate.localdomain with asmtp (Exim 3.36 #1 (Debian)) id 1GH6tN-0003ZX-00; Sat, 26 Aug 2006 18:44:41 -0400 Received: from schwitrs (helo=oaf.localdomain) by oaf.localdomain with local-esmtp (Exim 3.36 #1 (Debian)) id 1GGzkH-0004qq-00; Sat, 26 Aug 2006 11:06:49 -0400 To: RMB Hoffman <[EMAIL PROTECTED]> From: [EMAIL PROTECTED] Subject: Re: [Xplor-nih] the meaning of simulationTools.xplorThreshold CC: [EMAIL PROTECTED] In-Reply-To: Your message of "Fri, 25 Aug 2006 10:22:34 MDT." <[EMAIL PROTECTED]> X-Mailer: MH-E 8.0.2; nmh 1.1; GNU Emacs 21.4.1 Date: Sat, 26 Aug 2006 11:06:49 -0400 Message-ID: <[EMAIL PROTECTED]> X-ELNK-Trace: f486a1ebabb8014a1aa676d7e74259b7b3291a7d08dfec79325994c203853adcdaeb033dd57c1614350badd9bab72f9c350badd9bab72f9c350badd9bab72f9c X-Originating-IP: 66.167.233.186-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Hi Ryan-- > Just before the end of the definition of my structureLoopAction there > are statements to the effect of: > > simulationTools.xplorThreshold['CDIH'] = 1 This is from an older release of Xplor-NIH, and will cause an error when using more recent versions. Currently, threshold values used for violation analysis are stored in the threshold member, accessed via the threshold() and setThreshold(val) accessors. For example, you might have potList.append( XplorPot['CDIH'] ) potList['CDIH'].setThreshold(1) print simulationTools.analyze( potList['CDIH'] ) The default values are set in the xplorPotTools module. hope this helps-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.3 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFE8GOIPK2zrJwS/lYRAiyzAJ4/SOqIqoQ72TQ04ZulqGIJ4JvyRwCeLDxC R6z2XK+TfprQ4+WJ+TBrSwI= =6Vx7 -----END PGP SIGNATURE-----
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