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Release 2021-07-13
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@brunob54
brunob54 committed Jul 13, 2021
1 parent 5b611f0 commit f4e4700
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4 changes: 2 additions & 2 deletions dist/JME_to_JSME.html
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Expand Up @@ -20,12 +20,12 @@ <H1>JME to JSME migration</H1>
<div id="jme_depict" name="jme2" code="JME.class" width=300 height=200>
You have to enable JavaScript on your machine !
<param name="options" value="depict">
<param name ="jme" value="2 1 C 9.63 -7.84 O 10.84 -8.54 1 2 1">
<param name ="jme" value="6 6 C 2.42 0.70 C 2.42 2.10 C 1.21 2.80 C 0.00 2.10 C 0.00 0.70 C 1.21 0.00 1 2 1 2 3 1 3 4 1 4 5 1 5 6 1 6 1 1">

You have to enable JavaScript in your browser to use JSME !


</div>

</body>
</html>
</html>
344 changes: 344 additions & 0 deletions dist/JSME_access_internal_data.html
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<!doctype html>
<html lang="en">
<head>
<meta charset="utf-8">
<meta name="viewport" content="width=device-width, initial-scale=1">
<title>JSME internal chemical data</title>
<link rel="stylesheet" href="//code.jquery.com/ui/1.12.1/themes/base/jquery-ui.css">
<link rel="stylesheet" href="/resources/demos/style.css">
<script src="https://code.jquery.com/jquery-1.12.4.js"></script>
<script src="https://code.jquery.com/ui/1.12.1/jquery-ui.js"></script>
<script>
$(function () {
$("#tabs").tabs();
$(".show_hide").hide();
$(".show_hide_button").click(function () {
$(".show_hide").toggle();
});
});
</script>

<script type="text/javascript" language="javascript" src="jsme/jsme.nocache.js"></script>

<script>

functionalGroups = [
['Acid', "#ff847c", 1],
["Anhydride", "#febf63", 2],
['Ester', "#ede682", 3],
["Thioester", "#05dfd7", 4],
['Acid Halide', "#ba7967", 5],
['Amide', "#feceab", 6],
["Nitrile", "#fe91ca", 7],
["Aldehyde", "#ade498", 8],
["Ketone", "#ffffdd", 9],
["Alcohol", "#bbe1fa", 10],
["Phenol", "#3282b8", 11],
["Thiol", "#c295d8", 12],
["Amine", "#a3f7bf", 13],
["Imine", "#96bb7c", 14],
["Ether", "#b9ac92", 15],
["Sulfide", "#b83b5e", 16],
["Disulfide", "#eebb4d", 17],
["Alkene", "#dfd3c3", 18],
["Alkyne", "#fa26a0", 19],
["Alkyl Halide", "#e5cfe5", 20],
["Nitro", "#7fdbda", 21]];


//this function will be called after the JavaScriptApplet code has been loaded.
function jsmeOnLoad() {

// atom marking
(() => {
var tabIndex = 1;


jsmeApplet1 = new JSApplet.JSME("jsme_container-" + tabIndex, "640px", "400px", {
"options": "oldlook,number",

});
jsmeApplet1.setCallBack("AfterStructureModified", (event) => showEvent(event, tabIndex));
resetLogs(tabIndex);
})();

(() => {

var tabIndex = 2;


jsmeApplet2 = new JSApplet.JSME("jsme_container-" + tabIndex, "640px", "400px", {
"options": "oldlook,marker,markerMenu"

});

// colors: doublet: #color, label
var a = functionalGroups.map(function (fg) {
return {color: fg[1], label: fg[0]};
});
jsmeApplet2.setMarkerMenuBackGroundColorPalette(a);

jsmeApplet2.setCallBack("AfterStructureModified", (event) => showEvent(event, tabIndex));
resetLogs(tabIndex);
})();

// background colors
(() => {
var tabIndex = 3;
jsmeApplet3 = new JSApplet.JSME("jsme_container-" + tabIndex, "640px", "400px", {
"options": "oldlook",
"jme": "3 2 C 0.00 2.10 C 1.21 1.40 C 1.21 0.00 1 2 2 2 3 1"

});
jsmeApplet3.setCallBack("AfterStructureModified", (event) => {
showEvent(event, tabIndex)
});
resetLogs(tabIndex);
})();

// reaction
(() => {
var tabIndex = 4;
jsmeApplet4 = new JSApplet.JSME("jsme_container-" + tabIndex, "640px", "400px", {
"options": "oldlook,reaction",

});
jsmeApplet4.setCallBack("AfterStructureModified", (event) => showEvent(event, tabIndex));
resetLogs(tabIndex);
})();

// Query
(() => {
var tabIndex = 5;
jsmeApplet5 = new JSApplet.JSME("jsme_container-" + tabIndex, "640px", "400px", {
"options": "oldlook,query",

});
jsmeApplet5.setCallBack("AfterStructureModified", (event) => showEvent(event, tabIndex));
resetLogs(tabIndex);


})();

}

function resetLogs(tabIndex) {
document.getElementById("molsLog-" + tabIndex).value = "";
document.getElementById("atomsLog-" + tabIndex).value = "";
document.getElementById("bondsLog-" + tabIndex).value = "";

}

function showEvent(event, tabIndex) {
showMols(event.src, tabIndex);
showAtoms(event.src, tabIndex);
showBonds(event.src, tabIndex);
}

function showMols(jsme, tabIndex) {
var n = jsme.numberOfMolecules();
var s = "Number of molecules: " + n;
var log = document.getElementById("molsLog-" + tabIndex);

log.value = s + "\n";
for (i = 1; i < n + 1; i++) {
var mol = jsme.getMolecule(i);
var s = JSON.stringify(mol);
log.value += s + "\n";

}

}

function showAtoms(jsme, tabIndex) {
var n = jsme.totalNumberOfAtoms();
var s = "Number of atoms: " + n;

log = document.getElementById("atomsLog-" + tabIndex);
log.value = s + "\n";
var i;
for (i = 1; i < n + 1; i++) {
var atom = jsme.getAtom(0, i);
var s = JSON.stringify(atom);
log.value += s + "\n";

}


}

function showBonds(jsme, tabIndex) {
var n = jsme.totalNumberOfBonds();
var s = "Number of bonds: " + n;

log = document.getElementById("bondsLog-" + tabIndex);
log.value = s + "\n";
var i;
for (i = 1; i < n + 1; i++) {
var bond = jsme.getBond(0, i);
var s = JSON.stringify(bond);
log.value += s + "\n";
}


}

function setAtomBackgroundColorsExample(jsme) {
jsme.setAtomBackgroundColors(0, '1,1,1,2,2,3,2,4');
}
function setBondBackgroundColorsExample(jsme) {
jsme.setBondBackgroundColors(0, '1,4,1,5');
}


</script>

</head>
<body>
<div id="tabs_auto">
</div>

<div id="tabs">
<ul>
<li><a href="#tabs-1">Atom numbering</a></li>
<li><a href="#tabs-2">Atom and bond marker</a></li>
<li><a href="#tabs-3">Background colors</a></li>
<li><a href="#tabs-4">Reaction</a></li>
<li><a href="#tabs-5">Query box</a></li>
</ul>
<div id="tabs-1">
<div id="jsme_container-1"></div>
<BR>
<button class="show_hide_button">More testing ...</button>
<div class="show_hide">
<BR>
<button onclick="setAtomBackgroundColorsExample(jsmeApplet1)">Set custom background colors for atoms 1 and 2</button>
<BR>
<BR>
<button onclick="setBondBackgroundColorsExample(jsmeApplet1)">Set custom background colors for bond 1</button>
<BR>
Setting the background colors of an atom or bond does not trigger the structural change event. Thus, an additional change in the structure is needed
to show the backGroundColors values in the Atoms log window below.
<BR>

</div>
<BR>
<BR>
Molecules:
<BR>
<textarea id="molsLog-1" rows="4" cols="80"></textarea>
<BR>
Atoms:
<BR>
<textarea id="atomsLog-1" rows="15" cols="80"> </textarea>
<BR>

Bonds:
<BR>
<textarea id="bondsLog-1" rows="15" cols="80"> </textarea>
<BR>
</div>
<div id="tabs-2">
Atom marking numbers are exported and imported as atom mapping numbers.
There is no import/export for bond marking numbers. Bond marking numbers can be retrieved using the getBond() method as shown in the bonds log below.
<BR>
<div id="jsme_container-2"></div>
<BR>
<BR>
<button class="show_hide_button">More testing ...</button>
<div class="show_hide">
<BR>
<button onclick="setAtomBackgroundColorsExample(jsmeApplet2)">Set custom background colors for atoms 1 and 2</button>
<BR>
<BR>
<button onclick="setBondBackgroundColorsExample(jsmeApplet2)">Set custom background colors for bond 1</button>
<BR>
Setting the background colors of an atom or bond does not trigger the structural change event. Thus, an additional change in the structure is needed
to show the backGroundColors values in the Atoms log window below.
<BR>

</div>
<BR>
<BR>
Molecules:
<BR>
<textarea id="molsLog-2" rows="4" cols="80"></textarea>
<BR>
Atoms:
<BR>
<textarea id="atomsLog-2" rows="15" cols="80"> </textarea>
<BR>

Bonds:
<BR>
<textarea id="bondsLog-2" rows="15" cols="80"> </textarea>
<BR>
</div>
<div id="tabs-3">

<div id="jsme_container-3"></div>
<BR>
<button onclick="setAtomBackgroundColorsExample(jsmeApplet3)">Set custom background colors for atoms 1 and 2</button>
<BR>
<BR>
<button onclick="setBondBackgroundColorsExample(jsmeApplet3)">Set custom background colors for bond 1</button>
<BR>
Setting the background colors of an atom or bond does not trigger the structural change event. Thus, an additional change in the structure is needed
to show the backGroundColors values in the Atoms log window below.
<BR>
<BR>
Molecules:
<BR>
<textarea id="molsLog-3" rows="4" cols="80"></textarea>
<BR>
Atoms:
<BR>
<textarea id="atomsLog-3" rows="15" cols="80"> </textarea>
<BR>

Bonds:
<BR>
<textarea id="bondsLog-3" rows="15" cols="80"> </textarea>
<BR>
</div>
<div id="tabs-4">
<div id="jsme_container-4"></div>
<BR>
Molecules:
<BR>
<textarea id="molsLog-4" rows="4" cols="80"></textarea>
<BR>
Atoms:
<BR>
<textarea id="atomsLog-4" rows="15" cols="80"> </textarea>
<BR>

Bonds:
<BR>
<textarea id="bondsLog-4" rows="15" cols="80"> </textarea>
<BR>
</div>
<div id="tabs-5">
<div id="jsme_container-5"></div>
<BR>
Molecules:
<BR>
<textarea id="molsLog-5" rows="4" cols="80"></textarea>
<BR>
Atoms:
<BR>
<textarea id="atomsLog-5" rows="15" cols="80"> </textarea>
<BR>

Bonds:
<BR>
<textarea id="bondsLog-5" rows="15" cols="80"> </textarea>
<BR>
</div>
</div>


</body>
</html>


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