Spectrum coloring based on b-factors about 3dmol.js HOT 2 CLOSED

I've been working on improving this. The old way to color by properties is this:

glviewer.mapAtomProperties(function(a) { a.properties['b'] = a.b;});
m.setColorByProperty({}, 'b', new $3Dmol.Gradient.Sinebow(0,50));

This is a little cumbersome since you have to copy the property value and we're making the default color of each atom correspond to the property mapped color. Really, the color should be a property of the style, not the atom.

I've committed some code (13f3fc0) that let's you define property mappings as part of the style's color scheme. I've also made it so that b-factors can be referenced as properties.

glviewer.setStyle({},{sphere:{colorscheme:{prop:'b',gradient: new $3Dmol.Gradient.Sinebow(0,50)}}});

There's also a function for computing the range of values of a property if you don't want to hard-code the gradient:

var gradient = new $3Dmol.Gradient.Sinebow($3Dmol.getPropertyRange(glviewer.selectedAtoms(),'b')); 

This should work for surfaces as well.

viewer.addSurface($3Dmol.SurfaceType.VDW, {colorscheme:{prop:'b',gradient: gradient}});

You can colormap any numerical property. For example, mol2 and pqr files have a partialCharge property.

The 'spectrum' colorscheme will eventually be just shorthand for specifying a mapping colorscheme from the residue ids, as opposed to the special purpose code it is now (this is the fix to issue #79).

from 3dmol.js.

That's awesome, thanks a lot for the explanation. I'll give it a try as soon as I can.

from 3dmol.js.