npm - @ccp-nc/crystvis-js - Versions diffs - 0.4.13 - Mend

@ccp-nc/crystvis-js 0.4.13

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Files changed (100) hide show

package/.eslintrc.json +16 -0
package/.github/workflows/test-mocha.yml +30 -0
package/.vscode/settings.json +4 -0
package/LICENSE +21 -0
package/README.html +1127 -0
package/README.md +76 -0
package/demo/demo.css +30 -0
package/demo/index.html +76 -0
package/demo/main.js +143 -0
package/docs/.nojekyll +0 -0
package/docs-tutorials/Events.md +57 -0
package/docs-tutorials/Queries.md +50 -0
package/fonts/Rubik/OFL.txt +93 -0
package/fonts/Rubik/README.txt +77 -0
package/fonts/Rubik/Rubik-Italic-VariableFont_wght.ttf +0 -0
package/fonts/Rubik/Rubik-VariableFont_wght.ttf +0 -0
package/fonts/Rubik/static/Rubik-Black.ttf +0 -0
package/fonts/Rubik/static/Rubik-BlackItalic.ttf +0 -0
package/fonts/Rubik/static/Rubik-Bold.ttf +0 -0
package/fonts/Rubik/static/Rubik-BoldItalic.ttf +0 -0
package/fonts/Rubik/static/Rubik-ExtraBold.ttf +0 -0
package/fonts/Rubik/static/Rubik-ExtraBoldItalic.ttf +0 -0
package/fonts/Rubik/static/Rubik-Italic.ttf +0 -0
package/fonts/Rubik/static/Rubik-Light.ttf +0 -0
package/fonts/Rubik/static/Rubik-LightItalic.ttf +0 -0
package/fonts/Rubik/static/Rubik-Medium.ttf +0 -0
package/fonts/Rubik/static/Rubik-MediumItalic.ttf +0 -0
package/fonts/Rubik/static/Rubik-Regular.ttf +0 -0
package/fonts/Rubik/static/Rubik-SemiBold.ttf +0 -0
package/fonts/Rubik/static/Rubik-SemiBoldItalic.ttf +0 -0
package/index.html +25 -0
package/index.js +11 -0
package/jsconf.json +14 -0
package/lib/assets/fonts/Rubik-Medium.fnt +297 -0
package/lib/assets/fonts/Rubik-Medium.png +0 -0
package/lib/assets/fonts/bmpfonts.in.js +16 -0
package/lib/assets/fonts/bmpfonts.js +9 -0
package/lib/assets/fonts/font.js +82 -0
package/lib/assets/fonts/index.js +14 -0
package/lib/assets/fonts/threebmfont.js +28 -0
package/lib/data.js +125 -0
package/lib/formats/cell.js +114 -0
package/lib/formats/cif.js +22 -0
package/lib/formats/magres.js +337 -0
package/lib/formats/xyz.js +124 -0
package/lib/loader.js +87 -0
package/lib/model.js +2076 -0
package/lib/modelview.js +382 -0
package/lib/nmrdata.js +2898 -0
package/lib/orbit.js +1233 -0
package/lib/primitives/atoms.js +261 -0
package/lib/primitives/cell.js +160 -0
package/lib/primitives/dither.js +156 -0
package/lib/primitives/ellipsoid.js +183 -0
package/lib/primitives/geometries.js +20 -0
package/lib/primitives/index.js +48 -0
package/lib/primitives/isosurface.js +171 -0
package/lib/primitives/shapes.js +100 -0
package/lib/primitives/sprites.js +172 -0
package/lib/query.js +158 -0
package/lib/render.js +440 -0
package/lib/selbox.js +361 -0
package/lib/shaders/aura.frag +26 -0
package/lib/shaders/aura.vert +37 -0
package/lib/shaders/dither.frag +42 -0
package/lib/shaders/dither.vert +8 -0
package/lib/shaders/index.in.js +17 -0
package/lib/shaders/index.js +25 -0
package/lib/shaders/msdf300.frag +25 -0
package/lib/shaders/msdf300.vert +45 -0
package/lib/tensor.js +227 -0
package/lib/utils.js +168 -0
package/lib/visualizer.js +480 -0
package/package.json +106 -0
package/scripts/build-bundle.js +17 -0
package/scripts/build-fonts.js +43 -0
package/scripts/build-resources.js +46 -0
package/scripts/plugins-shim.js +10 -0
package/test/chemdata.js +69 -0
package/test/data/CHA.cif +74 -0
package/test/data/H2O.xyz +8 -0
package/test/data/H2_bound.xyz +4 -0
package/test/data/ethanol.cell +25 -0
package/test/data/ethanol.magres +238 -0
package/test/data/example_single.cif +789 -0
package/test/data/frac.cell +8 -0
package/test/data/org.cif +427 -0
package/test/data/pyridine.xyz +13 -0
package/test/data/si8.xyz +10 -0
package/test/loader.js +107 -0
package/test/model.js +368 -0
package/test/query.js +135 -0
package/test/tensor.js +133 -0
package/test/test-html/examples.js +1485 -0
package/test/test-html/index.html +33 -0
package/test/test-html/index.js +279 -0
package/tools/compile_colors.py +120 -0
package/tools/compile_periodic.py +96 -0
package/tools/ptable.json +497 -0
package/tools/test +5844 -0

package/tools/ptable.json ADDED Viewed

@@ -0,0 +1,497 @@
+{
+    "H": {
+        "Z": 1,
+        "vdwr": 1.2,
+        "name": "Hydrogen"
+    },
+    "He": {
+        "Z": 2,
+        "vdwr": 1.43,
+        "name": "Helium"
+    },
+    "Li": {
+        "Z": 3,
+        "vdwr": 2.12,
+        "name": "Lithium"
+    },
+    "Be": {
+        "Z": 4,
+        "vdwr": 1.98,
+        "name": "Beryllium"
+    },
+    "B": {
+        "Z": 5,
+        "vdwr": 1.91,
+        "name": "Boron"
+    },
+    "C": {
+        "Z": 6,
+        "vdwr": 1.77,
+        "name": "Carbon"
+    },
+    "N": {
+        "Z": 7,
+        "vdwr": 1.66,
+        "name": "Nitrogen"
+    },
+    "O": {
+        "Z": 8,
+        "vdwr": 1.5,
+        "name": "Oxygen"
+    },
+    "F": {
+        "Z": 9,
+        "vdwr": 1.46,
+        "name": "Fluorine"
+    },
+    "Ne": {
+        "Z": 10,
+        "vdwr": 1.58,
+        "name": "Neon"
+    },
+    "Na": {
+        "Z": 11,
+        "vdwr": 2.5,
+        "name": "Sodium"
+    },
+    "Mg": {
+        "Z": 12,
+        "vdwr": 2.51,
+        "name": "Magnesium"
+    },
+    "Al": {
+        "Z": 13,
+        "vdwr": 2.25,
+        "name": "Aluminium"
+    },
+    "Si": {
+        "Z": 14,
+        "vdwr": 2.19,
+        "name": "Silicon"
+    },
+    "P": {
+        "Z": 15,
+        "vdwr": 1.9,
+        "name": "Phosphorus"
+    },
+    "S": {
+        "Z": 16,
+        "vdwr": 1.89,
+        "name": "Sulfur"
+    },
+    "Cl": {
+        "Z": 17,
+        "vdwr": 1.82,
+        "name": "Chlorine"
+    },
+    "Ar": {
+        "Z": 18,
+        "vdwr": 1.83,
+        "name": "Argon"
+    },
+    "K": {
+        "Z": 19,
+        "vdwr": 2.73,
+        "name": "Potassium"
+    },
+    "Ca": {
+        "Z": 20,
+        "vdwr": 2.62,
+        "name": "Calcium"
+    },
+    "Sc": {
+        "Z": 21,
+        "vdwr": 2.58,
+        "name": "Scandium"
+    },
+    "Ti": {
+        "Z": 22,
+        "vdwr": 2.46,
+        "name": "Titanium"
+    },
+    "V": {
+        "Z": 23,
+        "vdwr": 2.42,
+        "name": "Vanadium"
+    },
+    "Cr": {
+        "Z": 24,
+        "vdwr": 2.45,
+        "name": "Chromium"
+    },
+    "Mn": {
+        "Z": 25,
+        "vdwr": 2.45,
+        "name": "Manganese"
+    },
+    "Fe": {
+        "Z": 26,
+        "vdwr": 2.44,
+        "name": "Iron"
+    },
+    "Co": {
+        "Z": 27,
+        "vdwr": 2.4,
+        "name": "Cobalt"
+    },
+    "Ni": {
+        "Z": 28,
+        "vdwr": 2.4,
+        "name": "Nickel"
+    },
+    "Cu": {
+        "Z": 29,
+        "vdwr": 2.38,
+        "name": "Copper"
+    },
+    "Zn": {
+        "Z": 30,
+        "vdwr": 2.39,
+        "name": "Zinc"
+    },
+    "Ga": {
+        "Z": 31,
+        "vdwr": 2.32,
+        "name": "Gallium"
+    },
+    "Ge": {
+        "Z": 32,
+        "vdwr": 2.29,
+        "name": "Germanium"
+    },
+    "As": {
+        "Z": 33,
+        "vdwr": 1.88,
+        "name": "Arsenic"
+    },
+    "Se": {
+        "Z": 34,
+        "vdwr": 1.82,
+        "name": "Selenium"
+    },
+    "Br": {
+        "Z": 35,
+        "vdwr": 1.86,
+        "name": "Bromine"
+    },
+    "Kr": {
+        "Z": 36,
+        "vdwr": 2.25,
+        "name": "Krypton"
+    },
+    "Rb": {
+        "Z": 37,
+        "vdwr": 3.21,
+        "name": "Rubidium"
+    },
+    "Sr": {
+        "Z": 38,
+        "vdwr": 2.84,
+        "name": "Strontium"
+    },
+    "Y": {
+        "Z": 39,
+        "vdwr": 2.75,
+        "name": "Yttrium"
+    },
+    "Zr": {
+        "Z": 40,
+        "vdwr": 2.52,
+        "name": "Zirconium"
+    },
+    "Nb": {
+        "Z": 41,
+        "vdwr": 2.56,
+        "name": "Niobium"
+    },
+    "Mo": {
+        "Z": 42,
+        "vdwr": 2.45,
+        "name": "Molybdenum"
+    },
+    "Tc": {
+        "Z": 43,
+        "vdwr": 2.44,
+        "name": "Technetium"
+    },
+    "Ru": {
+        "Z": 44,
+        "vdwr": 2.46,
+        "name": "Ruthenium"
+    },
+    "Rh": {
+        "Z": 45,
+        "vdwr": 2.44,
+        "name": "Rhodium"
+    },
+    "Pd": {
+        "Z": 46,
+        "vdwr": 2.15,
+        "name": "Palladium"
+    },
+    "Ag": {
+        "Z": 47,
+        "vdwr": 2.53,
+        "name": "Silver"
+    },
+    "Cd": {
+        "Z": 48,
+        "vdwr": 2.49,
+        "name": "Cadmium"
+    },
+    "In": {
+        "Z": 49,
+        "vdwr": 2.43,
+        "name": "Indium"
+    },
+    "Sn": {
+        "Z": 50,
+        "vdwr": 2.42,
+        "name": "Tin"
+    },
+    "Sb": {
+        "Z": 51,
+        "vdwr": 2.47,
+        "name": "Antimony"
+    },
+    "Te": {
+        "Z": 52,
+        "vdwr": 1.99,
+        "name": "Tellurium"
+    },
+    "I": {
+        "Z": 53,
+        "vdwr": 2.04,
+        "name": "Iodine"
+    },
+    "Xe": {
+        "Z": 54,
+        "vdwr": 2.06,
+        "name": "Xenon"
+    },
+    "Cs": {
+        "Z": 55,
+        "vdwr": 3.48,
+        "name": "Caesium"
+    },
+    "Ba": {
+        "Z": 56,
+        "vdwr": 3.03,
+        "name": "Barium"
+    },
+    "La": {
+        "Z": 57,
+        "vdwr": 2.98,
+        "name": "Lanthanum"
+    },
+    "Ce": {
+        "Z": 58,
+        "vdwr": 2.88,
+        "name": "Cerium"
+    },
+    "Pr": {
+        "Z": 59,
+        "vdwr": 2.92,
+        "name": "Praseodymium"
+    },
+    "Nd": {
+        "Z": 60,
+        "vdwr": 2.95,
+        "name": "Neodymium"
+    },
+    "Pm": {
+        "Z": 61,
+        "vdwr": NaN,
+        "name": "Promethium"
+    },
+    "Sm": {
+        "Z": 62,
+        "vdwr": 2.9,
+        "name": "Samarium"
+    },
+    "Eu": {
+        "Z": 63,
+        "vdwr": 2.87,
+        "name": "Europium"
+    },
+    "Gd": {
+        "Z": 64,
+        "vdwr": 2.83,
+        "name": "Gadolinium"
+    },
+    "Tb": {
+        "Z": 65,
+        "vdwr": 2.79,
+        "name": "Terbium"
+    },
+    "Dy": {
+        "Z": 66,
+        "vdwr": 2.87,
+        "name": "Dysprosium"
+    },
+    "Ho": {
+        "Z": 67,
+        "vdwr": 2.81,
+        "name": "Holmium"
+    },
+    "Er": {
+        "Z": 68,
+        "vdwr": 2.83,
+        "name": "Erbium"
+    },
+    "Tm": {
+        "Z": 69,
+        "vdwr": 2.79,
+        "name": "Thulium"
+    },
+    "Yb": {
+        "Z": 70,
+        "vdwr": 2.8,
+        "name": "Ytterbium"
+    },
+    "Lu": {
+        "Z": 71,
+        "vdwr": 2.74,
+        "name": "Lutetium"
+    },
+    "Hf": {
+        "Z": 72,
+        "vdwr": 2.63,
+        "name": "Hafnium"
+    },
+    "Ta": {
+        "Z": 73,
+        "vdwr": 2.53,
+        "name": "Tantalum"
+    },
+    "W": {
+        "Z": 74,
+        "vdwr": 2.57,
+        "name": "Tungsten"
+    },
+    "Re": {
+        "Z": 75,
+        "vdwr": 2.49,
+        "name": "Rhenium"
+    },
+    "Os": {
+        "Z": 76,
+        "vdwr": 2.48,
+        "name": "Osmium"
+    },
+    "Ir": {
+        "Z": 77,
+        "vdwr": 2.41,
+        "name": "Iridium"
+    },
+    "Pt": {
+        "Z": 78,
+        "vdwr": 2.29,
+        "name": "Platinum"
+    },
+    "Au": {
+        "Z": 79,
+        "vdwr": 2.32,
+        "name": "Gold"
+    },
+    "Hg": {
+        "Z": 80,
+        "vdwr": 2.45,
+        "name": "Mercury"
+    },
+    "Tl": {
+        "Z": 81,
+        "vdwr": 2.47,
+        "name": "Thallium"
+    },
+    "Pb": {
+        "Z": 82,
+        "vdwr": 2.6,
+        "name": "Lead"
+    },
+    "Bi": {
+        "Z": 83,
+        "vdwr": 2.54,
+        "name": "Bismuth"
+    },
+    "Po": {
+        "Z": 84,
+        "vdwr": 1.97,
+        "name": "Polonium"
+    },
+    "At": {
+        "Z": 85,
+        "vdwr": 2.02,
+        "name": "Astatine"
+    },
+    "Rn": {
+        "Z": 86,
+        "vdwr": 2.2,
+        "name": "Radon"
+    },
+    "Fr": {
+        "Z": 87,
+        "vdwr": 3.48,
+        "name": "Francium"
+    },
+    "Ra": {
+        "Z": 88,
+        "vdwr": 2.83,
+        "name": "Radium"
+    },
+    "Ac": {
+        "Z": 89,
+        "vdwr": 2.8,
+        "name": "Actinium"
+    },
+    "Th": {
+        "Z": 90,
+        "vdwr": 2.93,
+        "name": "Thorium"
+    },
+    "Pa": {
+        "Z": 91,
+        "vdwr": 2.88,
+        "name": "Protactinium"
+    },
+    "U": {
+        "Z": 92,
+        "vdwr": 2.71,
+        "name": "Uranium"
+    },
+    "Np": {
+        "Z": 93,
+        "vdwr": 2.82,
+        "name": "Neptunium"
+    },
+    "Pu": {
+        "Z": 94,
+        "vdwr": 2.81,
+        "name": "Plutonium"
+    },
+    "Am": {
+        "Z": 95,
+        "vdwr": 2.83,
+        "name": "Americium"
+    },
+    "Cm": {
+        "Z": 96,
+        "vdwr": 3.05,
+        "name": "Curium"
+    },
+    "Bk": {
+        "Z": 97,
+        "vdwr": 3.4,
+        "name": "Berkelium"
+    },
+    "Cf": {
+        "Z": 98,
+        "vdwr": 3.05,
+        "name": "Californium"
+    },
+    "Es": {
+        "Z": 99,
+        "vdwr": 2.7,
+        "name": "Einsteinium"
+    }
+}