molstar
Version:
A comprehensive macromolecular library.
127 lines (126 loc) • 7.87 kB
JavaScript
/**
* Copyright (c) 2018-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
import { __assign, __awaiter, __generator } from "tslib";
import { ParamDefinition as PD } from '../../../mol-util/param-definition';
import { computeStructureGaussianDensityTexture, computeUnitGaussianDensityTexture, GaussianDensityParams } from './util/gaussian';
import { DirectVolume } from '../../../mol-geo/geometry/direct-volume/direct-volume';
import { ComplexDirectVolumeParams, ComplexDirectVolumeVisual } from '../complex-visual';
import { Mat4, Vec3 } from '../../../mol-math/linear-algebra';
import { eachElement, eachSerialElement, ElementIterator, getElementLoci, getSerialElementLoci } from './util/element';
import { Sphere3D } from '../../../mol-math/geometry';
import { UnitsDirectVolumeParams, UnitsDirectVolumeVisual } from '../units-visual';
function createGaussianDensityVolume(ctx, structure, theme, props, directVolume) {
return __awaiter(this, void 0, void 0, function () {
var runtime, webgl, oldTexture, densityTextureData, transform, texture, bbox, gridDim, stats, unitToCartn, cellDim, axisOrder, vol, sphere;
return __generator(this, function (_a) {
switch (_a.label) {
case 0:
runtime = ctx.runtime, webgl = ctx.webgl;
if (!webgl || !webgl.extensions.blendMinMax) {
throw new Error('GaussianDensityVolume requires `webgl` and `blendMinMax` extension');
}
oldTexture = directVolume ? directVolume.gridTexture.ref.value : undefined;
return [4 /*yield*/, computeStructureGaussianDensityTexture(structure, theme.size, props, webgl, oldTexture).runInContext(runtime)];
case 1:
densityTextureData = _a.sent();
transform = densityTextureData.transform, texture = densityTextureData.texture, bbox = densityTextureData.bbox, gridDim = densityTextureData.gridDim;
stats = { min: 0, max: 1, mean: 0.04, sigma: 0.01 };
unitToCartn = Mat4.mul(Mat4(), transform, Mat4.fromScaling(Mat4(), gridDim));
cellDim = Mat4.getScaling(Vec3(), transform);
axisOrder = Vec3.create(0, 1, 2);
vol = DirectVolume.create(bbox, gridDim, transform, unitToCartn, cellDim, texture, stats, true, axisOrder, directVolume);
sphere = Sphere3D.expand(Sphere3D(), structure.boundary.sphere, densityTextureData.maxRadius);
vol.setBoundingSphere(sphere);
return [2 /*return*/, vol];
}
});
});
}
export var GaussianDensityVolumeParams = __assign(__assign(__assign({}, ComplexDirectVolumeParams), GaussianDensityParams), { ignoreHydrogens: PD.Boolean(false), includeParent: PD.Boolean(false, { isHidden: true }) });
export function GaussianDensityVolumeVisual(materialId) {
return ComplexDirectVolumeVisual({
defaultProps: PD.getDefaultValues(GaussianDensityVolumeParams),
createGeometry: createGaussianDensityVolume,
createLocationIterator: ElementIterator.fromStructure,
getLoci: getSerialElementLoci,
eachLocation: eachSerialElement,
setUpdateState: function (state, newProps, currentProps) {
if (newProps.resolution !== currentProps.resolution)
state.createGeometry = true;
if (newProps.radiusOffset !== currentProps.radiusOffset)
state.createGeometry = true;
if (newProps.smoothness !== currentProps.smoothness)
state.createGeometry = true;
if (newProps.ignoreHydrogens !== currentProps.ignoreHydrogens)
state.createGeometry = true;
if (newProps.traceOnly !== currentProps.traceOnly)
state.createGeometry = true;
if (newProps.includeParent !== currentProps.includeParent)
state.createGeometry = true;
},
dispose: function (geometry) {
geometry.gridTexture.ref.value.destroy();
}
}, materialId);
}
//
function createUnitsGaussianDensityVolume(ctx, unit, structure, theme, props, directVolume) {
return __awaiter(this, void 0, void 0, function () {
var runtime, webgl, oldTexture, densityTextureData, transform, texture, bbox, gridDim, stats, unitToCartn, cellDim, axisOrder, vol, sphere;
return __generator(this, function (_a) {
switch (_a.label) {
case 0:
runtime = ctx.runtime, webgl = ctx.webgl;
if (!webgl) {
// gpu gaussian density also needs blendMinMax but there is no fallback here so
// we allow it here with the results that there is no group id assignment and
// hence no group-based coloring or picking
throw new Error('GaussianDensityVolume requires `webgl`');
}
oldTexture = directVolume ? directVolume.gridTexture.ref.value : undefined;
return [4 /*yield*/, computeUnitGaussianDensityTexture(structure, unit, theme.size, props, webgl, oldTexture).runInContext(runtime)];
case 1:
densityTextureData = _a.sent();
transform = densityTextureData.transform, texture = densityTextureData.texture, bbox = densityTextureData.bbox, gridDim = densityTextureData.gridDim;
stats = { min: 0, max: 1, mean: 0.04, sigma: 0.01 };
unitToCartn = Mat4.mul(Mat4(), transform, Mat4.fromScaling(Mat4(), gridDim));
cellDim = Mat4.getScaling(Vec3(), transform);
axisOrder = Vec3.create(0, 1, 2);
vol = DirectVolume.create(bbox, gridDim, transform, unitToCartn, cellDim, texture, stats, true, axisOrder, directVolume);
sphere = Sphere3D.expand(Sphere3D(), unit.boundary.sphere, densityTextureData.maxRadius);
vol.setBoundingSphere(sphere);
return [2 /*return*/, vol];
}
});
});
}
export var UnitsGaussianDensityVolumeParams = __assign(__assign(__assign({}, UnitsDirectVolumeParams), GaussianDensityParams), { ignoreHydrogens: PD.Boolean(false), includeParent: PD.Boolean(false, { isHidden: true }) });
export function UnitsGaussianDensityVolumeVisual(materialId) {
return UnitsDirectVolumeVisual({
defaultProps: PD.getDefaultValues(UnitsGaussianDensityVolumeParams),
createGeometry: createUnitsGaussianDensityVolume,
createLocationIterator: ElementIterator.fromGroup,
getLoci: getElementLoci,
eachLocation: eachElement,
setUpdateState: function (state, newProps, currentProps) {
if (newProps.resolution !== currentProps.resolution)
state.createGeometry = true;
if (newProps.radiusOffset !== currentProps.radiusOffset)
state.createGeometry = true;
if (newProps.smoothness !== currentProps.smoothness)
state.createGeometry = true;
if (newProps.ignoreHydrogens !== currentProps.ignoreHydrogens)
state.createGeometry = true;
if (newProps.traceOnly !== currentProps.traceOnly)
state.createGeometry = true;
if (newProps.includeParent !== currentProps.includeParent)
state.createGeometry = true;
},
dispose: function (geometry) {
geometry.gridTexture.ref.value.destroy();
}
}, materialId);
}