Color-Mapped PES using ngl.js

[Mike-Devereux]

• Version report
  v.2.0.0.dev.39

Great tool! Following the example in ngl/examples/scripts/color/volume-esp.js I wrote something similar to show the ESP on an isodensity surface from two Gaussian cube files, one containing electron density and the other the ESP (code is below). This throws:

Uncaught TypeError: e.toPrecision is not a function
_makeSurface https://unpkg.com/ngl:1
getSurfaceWorker https://unpkg.com/ngl:1
onmessage https://unpkg.com/ngl:1
za https://unpkg.com/ngl:1
getNextWorker https://unpkg.com/ngl:1
getSurfaceWorker https://unpkg.com/ngl:1
prepare https://unpkg.com/ngl:1
make https://unpkg.com/ngl:1
i https://unpkg.com/ngl:1
r https://unpkg.com/ngl:1
setTimeout handlerr https://unpkg.com/ngl:1
push https://unpkg.com/ngl:1
build https://unpkg.com/ngl:1
init https://unpkg.com/ngl:1
e https://unpkg.com/ngl:1
Ts https://unpkg.com/ngl:1
addRepresentation https://unpkg.com/ngl:1
addRepresentation https://unpkg.com/ngl:1
file:///XXX/refCube.html:23
promise callback file:///XXX/refCube.html:19
EventListener.handleEvent* file:///XXX/refCube.html:13

If I change

e.toPrecision(2),n=new qg(r,"",t)

in dist/ngl.js to

e,n=new qg(r,"",t)

Things work as expected. The problem code loads 2 unmodified cube files generated by the "Gaussian" quantum chemistry program:

var densFile = 'http://localhost:8000/naphta.dens.cube'
var espFile = 'http://localhost:8000/naphta.pot.cube'

document.addEventListener("DOMContentLoaded", function () {
var stage = new NGL.Stage("viewport");

  Promise.all([
    stage.loadFile(densFile),
    stage.loadFile(espFile)
  ]).then(function(comp) {
    var densComp = comp[0]
    var espComp = comp[1]

    densComp.addRepresentation("surface",{isolevel: "0.001",
                                          isolevelType: 'value',
                                          opacity: 0.95,
                                          side: 'front',
                                          colorScheme: 'volume',
                                          colorVolume: espComp.volume,
                                          colorScale: [ 0xff0000, 0xffff00, 0x00ff00, 0x00ffff, 0x0000ff ],
                                          colorMode: 'rgb',
                                          colorDomain: [ -0.03, 0.03 ]
                                          });
    stage.autoView();
  } );
});

[hainm]

Ping @fredludlow since it's NGL issue.