From: Robert H. <ha...@st...> - 2014-12-16 16:34:57
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I will check it out. On Tue, Dec 16, 2014 at 9:05 AM, <ssc...@tu...> wrote: > > Hey, > > I would like to represent superpositions of an external tool in jsmol. > > The rotation/tranlation matrix (4x4 matrix) of the external tool looks > like: > > m_ext=[ > [0.80521651, 0.204535829, -0.5565891350000001, > 42.002786661] > [-0.21990044800000003,-0.76870466, -0.6006138010000001, > 47.417337482] > [-0.550699704, 0.6060183490000001, -0.573996163, > 27.924563443] > [0, 0, 0, 1] > ] > > However, the superposition fails - the translation seems to be wrong: > > model 1.1 - superposed chain A of the mobile structure, > chain B the target structure > model 2.1 - the original coordinates of the mobile structure > > select 2.1 > rotateSelected @m_ext > > > So, I loaded the superposed structure and compared it to the original > coordinates > > m = compare( {*A.CA:2.1}, {*A.CA:1.1}) > > m=[ > [0.8034722620457098, 0.20782335713182248, -0.5578904698537244, > 28.646307053941896] > [-0.21910626765164903,-0.7680943038972581, -0.6016839567383779, > 31.022614107883825] > [-0.5535564719149386, 0.6056736683652718, -0.5716070677047655, > -9.882908713692924] > [0, 0, 0, 1] > ] > > So, it looks like the rotation matrix (3x3 matrix) looks fine. Just the > translation is wrong... > > Any idea what I missed? > > Best > Steffen > > P.S. The example I used was the superposition of 1thf (target) with 1qo2A > (mobile) using tmalign > > > ------------------------------------------------------------------------------ > Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server > from Actuate! Instantly Supercharge Your Business Reports and Dashboards > with Interactivity, Sharing, Native Excel Exports, App Integration & more > Get technology previously reserved for billion-dollar corporations, FREE > > http://pubads.g.doubleclick.net/gampad/clk?id=164703151&iu=/4140/ostg.clktrk > _______________________________________________ > Jmol-users mailing list > Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-users > -- Robert M. Hanson Larson-Anderson Professor of Chemistry Chair, Department of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 |