<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hi Fred,<div><span class="Apple-tab-span" style="white-space:pre"> </span>Since the 1.3 release I have put some effort into making it possible to create/drive dihedrals from a Chimera command. That work isn't entirely completed (the command doesn't exist yet) but enough of the work has been done to help you out. In particular, there is a BondRotMgr module and the StructureMeasure dialog will only respond to torsions created using the BondRotMgr API. So, if you create a torsion directly with chimera.BondRot the dialog won't pop up anymore -- which is what you want. Remember to destroy the BondRot instance once you are done adjusting the torsion (with BondRot's destroy() method).</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>You need to use a daily build to use the new functionality. It will also be included in the next production release.<br></div><div><br></div><div>--Eric<br><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 16px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><div style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="5" style="font: 16.0px Helvetica"><span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>Eric Pettersen</font></p><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="5" style="font: 16.0px Helvetica"><span class="Apple-converted-space"> <span class="Apple-converted-space"> </span></span>UCSF Computer Graphics Lab</font></p><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="5" style="font: 16.0px Helvetica"><span class="Apple-converted-space"> </span><a href="http://www.cgl.ucsf.edu">http://www.cgl.ucsf.edu</a></font></p><br class="Apple-interchange-newline"></div></span> </div><br><div><div>On Apr 16, 2009, at 11:06 AM, Frederic RODRIGUEZ wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div><br>Dear Chimera developers<br>We want to generate structures (ligand+protein) in which<br>we impose a variation (0 to 360 degrees, with step of 1 or<br>5, 10 degrees) of one or two dihedrals of the ligand.<br>We want to use Chimera to select interactively, a list of<br>dihedrals, and launch a script which do the rotations, produce<br>PDB structures, save them. After we want to do another<br>processing but using our own code (and perhaps including<br>a new extension GUI, python, we work under Windows XP).<br>We want to use BondRot functions, so we have explored module<br>StructMeasure (and other related files ... BondObject.h) in<br>order to understand how we can use this feature.<br>We have done some experiments using a modified version<br>of this extension so that we can select and rotate dihedrals<br>as we want.<br>If we make a script or a new extension, and let original StructMeasure<br>module in place, we have problems. When we add a bond rotation using<br>an expression such as: br = chimera.BondRot(bond) the panel AdjustTorsions<br>of StructMeasure is always loaded.<br>We would like to know if we can do our task without the use of<br>chimera.BondRot , or if we can use it independently of<br>StructMeasure dialog.<br><br>thanks,<br>Fred Rodriguez, Mansi Trivedi<br><br>-- <br>Frédéric Rodriguez<br>Laboratoire de Synthèse et Physicochimie<br>de Molécules d'Intérêt Biologique<br>UMR 5068 CNRS / Université Paul Sabatier<br>118 Route de Narbonne<br>31062 TOULOUSE cedex 9, France<br>vce: 05.61.55.85.66 - fax: 33 (0)5.61.55.60.11<br>elm: <a href="mailto:build@chimie.ups-tlse.fr">build@chimie.ups-tlse.fr</a><br><br>_______________________________________________<br>Chimera-dev mailing list<br><a href="mailto:Chimera-dev@cgl.ucsf.edu">Chimera-dev@cgl.ucsf.edu</a><br>http://www.cgl.ucsf.edu/mailman/listinfo/chimera-dev<br></div></blockquote></div><br></div></body></html>