Revision: 20530
http://sourceforge.net/p/jmol/code/20530
Author: hansonr
Date: 2015-05-29 03:35:34 +0000 (Fri, 29 May 2015)
Log Message:
-----------
enabling menu items
Modified Paths:
--------------
branches/nbo/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java
branches/nbo/Jmol/src/org/jmol/viewer/PropertyManager.java
branches/nbo/Jmol/src/org/openscience/jmol/app/jmolpanel/JmolPanel.java
branches/nbo/Jmol/src/org/openscience/jmol/app/nbo/NBODialog.java
branches/nbo/Jmol/src/org/openscience/jmol/app/nbo/NBOService.java
Modified:
branches/nbo/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java
===================================================================
--- branches/nbo/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java
2015-05-28 11:52:16 UTC (rev 20529)
+++ branches/nbo/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java
2015-05-29 03:35:34 UTC (rev 20530)
@@ -434,6 +434,7 @@
rd(); // ----------
asc.newAtomSet();
asc.setAtomSetName(nboType + "s: " + line1.trim());
+ asc.setCurrentModelInfo("nboType", nboType);
for (int i = 0; i < ac; i++) {
tokens = PT.getTokens(rd());
int z = parseIntStr(tokens[0]);
Modified: branches/nbo/Jmol/src/org/jmol/viewer/PropertyManager.java
===================================================================
--- branches/nbo/Jmol/src/org/jmol/viewer/PropertyManager.java 2015-05-28
11:52:16 UTC (rev 20529)
+++ branches/nbo/Jmol/src/org/jmol/viewer/PropertyManager.java 2015-05-29
03:35:34 UTC (rev 20530)
@@ -922,10 +922,13 @@
: type.equals("pdb") ? "{selected and not
hetero}.label(\"ATOM %5i %-4a%1A%3.3n %1c%4R%1E %8.3x%8.3y%8.3z%6.2Q%6.2b
%2e \").lines"
+ "+{selected and hetero}.label(\"HETATM%5i
%-4a%1A%3.3n %1c%4R%1E %8.3x%8.3y%8.3z%6.2Q%6.2b %2e \").lines"
: type.equals("xyz") ? "%-2e %10.5x %10.5y %10.5z"
+ : type.equals("cfi") ? "print 'from
Jmol\n'+{selected}.count + ' ' + {selected}.bonds.count + '\n' +
{selected}.format('%10.0[atomno] %10.0[elemno] %10.4[xyz]') +
{selected}.bonds.format('%i1 %i2') + {selected}.bonds.format('%ORDER')"
: null);
if (exp == null)
return getModelExtract(vwr.getAtomBitSet(atomExpression), false, false,
type.toUpperCase(), allTrajectories);
+ if (exp.startsWith("print"))
+ return vwr.runScript(exp);
if (exp.indexOf("label") < 0)
exp = atomExpression + ".label(\"" + exp + "\").lines";
else if (!atomExpression.equals("selected"))
Modified:
branches/nbo/Jmol/src/org/openscience/jmol/app/jmolpanel/JmolPanel.java
===================================================================
--- branches/nbo/Jmol/src/org/openscience/jmol/app/jmolpanel/JmolPanel.java
2015-05-28 11:52:16 UTC (rev 20529)
+++ branches/nbo/Jmol/src/org/openscience/jmol/app/jmolpanel/JmolPanel.java
2015-05-29 03:35:34 UTC (rev 20530)
@@ -200,7 +200,6 @@
private static final String copyScriptActionProperty = "copyScript";
private static final String surfaceToolActionProperty = "surfaceTool";
private static final String pasteClipboardActionProperty = "pasteClipboard";
private static final String gaussianAction = "gauss";
- private static final String nboAction = "nbo";
private static final String resizeAction = "resize";
//private static final String saveasAction = "saveas";
//private static final String vibAction = "vibrate";
@@ -949,6 +948,8 @@
String menuKey = ((JmolAbstractButton) e.getSource()).getKey();
if (menuKey.equals("display") || menuKey.equals("tools"))
setMenuState();
+ if (menuKey.equals("nboMenu"))
+ setMenuNBO((JMenu) e.getSource());
}
@Override
public void menuDeselected(MenuEvent e) {
@@ -1006,7 +1007,7 @@
new RecentFilesAction(), povrayAction, writeAction, toWebAction,
new ScriptWindowAction(), new ScriptEditorAction(),
new AtomSetChooserAction(), viewMeasurementTableAction,
- new GaussianAction(), new NBOAction(), new ResizeAction(),
surfaceToolAction }
+ new GaussianAction(), new ResizeAction(), surfaceToolAction }
;
class CloseAction extends AbstractAction {
@@ -1088,17 +1089,6 @@
}
}
- class NBOAction extends AbstractAction {
- public NBOAction() {
- super(nboAction);
- }
-
- @Override
- public void actionPerformed(ActionEvent e) {
- startNBO(null);
- }
- }
-
class NewwinAction extends AbstractAction {
NewwinAction() {
@@ -1118,6 +1108,24 @@
newFrame.setVisible(true);
}
+ void setMenuNBO(JMenu item) {
+ Component[] nodes = item.getMenuComponents();
+ for (int i = nodes.length; --i >= 0;) {
+ String text = ((JMenuItem) nodes[i]).getText();
+ nodes[i].setEnabled(text.equals("Config"));
+ }
+ getNBOService();
+ if (!nboService.isOK())
+ return;
+ if (nboDialog == null)
+ nboDialog = new NBODialog(frame, vwr, nboService);
+ // individual nodes here
+ nodes[1].setEnabled(true); // model
+ nodes[2].setEnabled(vwr.ms.at.length > 0); // run
+ boolean viewOK = (vwr.ms.getInfo(vwr.am.cmi, "nboType") != null);
+ nodes[3].setEnabled(viewOK); // view
+ nodes[4].setEnabled(viewOK); // search
+ }
void startNBO(String type) {
getNBOService();
if (nboDialog == null)
Modified: branches/nbo/Jmol/src/org/openscience/jmol/app/nbo/NBODialog.java
===================================================================
--- branches/nbo/Jmol/src/org/openscience/jmol/app/nbo/NBODialog.java
2015-05-28 11:52:16 UTC (rev 20529)
+++ branches/nbo/Jmol/src/org/openscience/jmol/app/nbo/NBODialog.java
2015-05-29 03:35:34 UTC (rev 20530)
@@ -136,7 +136,7 @@
pack();
centerDialog();
- setVisible(true);
+ //setVisible(true);
if (haveService)
connectPressed();
}
@@ -261,11 +261,17 @@
}
protected void rawCmd() {
//nboReport(null);
+ String cmd = nboInput.getText();
+ if (cmd.startsWith("!")) {
+ cmd = cmd.substring(1);
+ //vwr.script(cmd); // asynchronous script (uses ScriptQueue)
+ System.out.println(vwr.runScript(cmd)); // synchronous - returns "print"
info
+ return;
+ }
Map<String, Object> info = new Hashtable<String, Object>();
info.put("mode", Integer.valueOf(NBOService.RAW));
info.put("sync", Boolean.FALSE);
info.put("action", "cmd");
- String cmd = nboInput.getText();
nboInput.setText("");
info.put("value", cmd);
nboReport(">> " + cmd);
@@ -349,20 +355,22 @@
}
public synchronized void nboReport(String s) {
+ if (nboOutput == null)
+ return;
try {
nboOutput.setText(s == null ? "" : nboOutput.getText() + s + "\n");
} catch (Exception e) {
- System.out.println(e);
+ System.out.println(e.getMessage());
}
try {
SwingUtilities.invokeLater(new Runnable(){
@Override
public void run() {
- pack();
+ pack();
editPane2.getVerticalScrollBar().setValue(editPane2.getVerticalScrollBar().getMaximum());
}});
} catch (Exception e) {
- System.out.println(e);
+ System.out.println(e.getMessage());
}
}
Modified: branches/nbo/Jmol/src/org/openscience/jmol/app/nbo/NBOService.java
===================================================================
--- branches/nbo/Jmol/src/org/openscience/jmol/app/nbo/NBOService.java
2015-05-28 11:52:16 UTC (rev 20529)
+++ branches/nbo/Jmol/src/org/openscience/jmol/app/nbo/NBOService.java
2015-05-29 03:35:34 UTC (rev 20530)
@@ -309,5 +309,9 @@
//props.setProperty("nboWorkingPath", workingPath);
JmolPanel.historyFile.addProperties(props);
}
+
+ public boolean isOK() {
+ return (nboServer != null);
+ }
}
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