org.openscience.jmol.app.nbo.NBOService Maven / Gradle / Ivy
Go to download
Show more of this group Show more artifacts with this name
Show all versions of jmol Show documentation
Show all versions of jmol Show documentation
Jmol: an open-source Java viewer for chemical structures in 3D
/* $RCSfile$
* $Author: hansonr $
* $Date: 2014-12-13 22:43:17 -0600 (Sat, 13 Dec 2014) $
* $Revision: 20162 $
*
* Copyright (C) 2002-2005 The Jmol Development Team
*
* Contact: [email protected]
*
* This library is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public
* License as published by the Free Software Foundation; either
* version 2.1 of the License, or (at your option) any later version.
*
* This library is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
*
* You should have received a copy of the GNU Lesser General Public
* License along with this library; if not, write to the Free Software
* Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
*/
package org.openscience.jmol.app.nbo;
import org.jmol.script.SV;
import org.jmol.util.Logger;
import org.jmol.viewer.Viewer;
import org.openscience.jmol.app.jmolpanel.JmolPanel;
import java.io.BufferedReader;
import java.io.File;
import java.io.IOException;
import java.io.InputStream;
import java.io.InputStreamReader;
import java.io.PrintWriter;
import java.util.Hashtable;
import java.util.Map;
import javajs.util.PT;
import javajs.util.SB;
/**
* A service for interacting with NBOServe (experimental)
*
* TODO: figure out how to manage time-consuming asynchronous requests
*
*
*/
public class NBOService {
/// BH: observations:
//
// 1) NBOServe creates jmol_infile.txt, jmol_molfile.txt, and jmol_outfile.txt.
//
// 2) Of these three, jmol_outfile is locked for writing during NBOServe sessions
// and stays locked until the program finishes.
//
//
// 3) When View starts up, a new jmol_outfile is created, and it can be deleted.
//
// 4) The process of View...Browse... leads to the following:
//
// 07/02/2015 09:04 AM 20 jmol_infile.txt
// 07/02/2015 09:04 AM 429 jmol_outfile.txt
// 07/02/2015 09:05 AM 95 v_test1435845900375.txt
// 07/02/2015 09:05 AM 11 fort.106
// 07/02/2015 09:05 AM 0 v_test1435845900375.txtDONE
//
// v_test... is
//
// GLOBAL C_PATH C:\temp
// GLOBAL I_KEYWORD 6
// GLOBAL C_JOBSTEM ch3nh2
// GLOBAL I_BAS_1 6
// CMD LABEL
//
// jmol_infile.txt is:
//
// 1 1 2
//
// jmol_outfile.txt is:
// DATA " "
// 1 1 2
// NBOServe: NATURAL BOND ORBITAL PROGRAM SUITE
// _______________________________________________
// (1) NBOModel:
// Create & edit molecular model and input files
// (2) NBORun:
// Launch NBO analysis for chosen archive (.47) file
// (3) NBOView:
// Display NBO orbitals in 1D/2D/3D imagery
// (4) NBOSearch:
// Search NBO output interactively
// Your choice (1-4), (H)elp, e(X)it, or (D)ir reset?
// END ""
//
// fort.106 is
//
// END ""
//
// note that the actual label information came back only over sysout.
//
// requesting a 3D view (raytrace) produces the following files:
//
// 07/02/2015 09:13 AM 97 v_test1435846433040.txt
// 07/02/2015 09:13 AM 0 v_test1435846433040.txtDONE
// 07/02/2015 09:14 AM 59 v_test1435846446147.txt
// 07/02/2015 09:14 AM 480,029 ch3nh2.bmp (in c:\temp)
// 07/02/2015 09:14 AM 0 v_test1435846446147.txtDONE
// 07/02/2015 09:14 AM 2 jmol_outfile.txt
// 07/02/2015 09:14 AM 121 jmol_molfile.txt
// 07/02/2015 09:14 AM 5,552 raytrace.rt
// the first v_test is:
//
// GLOBAL C_PATH C:\temp
// GLOBAL C_JOBSTEM ch3nh2
// GLOBAL I_BAS_1 6
// GLOBAL SIGN +1
// CMD PROFILE 10
//
// and the second is:
//
// GLOBAL C_PATH C:\temp
// GLOBAL C_JOBSTEM ch3nh2
// CMD VIEW 1
// modes of operation
// NOTE: There was a problem in that View and Raw were both 4 here
static final int MODE_ERROR = -1;
static final int MODE_RAW = 0;// leave this 0; it is referred to that in StatusListener
// these are for panel state
static final int MODE_MODEL = 1; // don't change this number -- it is used for LOAD NBO
static final int MODE_RUN = 20;
static final int MODE_VIEW = 30;
static final int MODE_SEARCH = 40;
// these are for rawCmdNew only
static final int MODE_VIEW_LIST = 33;
static final int MODE_SEARCH_VALUE = 45;
static final int MODE_SEARCH_LIST = 46;
static final int MODE_SEARCH_SELECT = 47;
static final int MODE_IMAGE = 88;
private static final int MODE_ERR = -1;
private int serverMode = MODE_RAW;
protected Viewer vwr;
NBODialog nboDialog;
protected Process nboServer;
protected Thread nboListener;
private InputStream stdout;
protected BufferedReader nboReader;
private PrintWriter stdinWriter;
protected static NBOJobQueueManager manager;
private SB sbRet;
private boolean inData;
protected boolean isWorking;
String serverPath;
String serverDir;
String workingPath;
private boolean nboSync;
private String nboModel;
protected int dialogMode;
/**
* Manage communication between Jmol and NBOServer
*
* @param vwr
* The interacting display we are reproducing (source of view angle
* info etc)
*/
public NBOService(Viewer vwr) {
this.vwr = vwr;
sbRet = new SB();
java.util.Properties props = JmolPanel.historyFile.getProperties();
setServerPath(props.getProperty("nboServerPath",
System.getProperty("user.home") + "/NBOServe"));
setWorkingPath(null);
if (manager == null)
manager = new NBOJobQueueManager();
}
/**
* Set path to NBOServe.exe
*
* @param path
*/
private void setServerPath(String path) {
serverPath = path;
serverDir = new File(serverPath).getParent() + "/";
}
/**
* Set path for all file saving
*
* @param path
* the desired path, or null to indicate to use the current Jmol
* directory path + /nbo
*/
void setWorkingPath(String path) {
workingPath = (path == null ? vwr.getDefaultDirectory() + "/nbo" : path);
File dir = new File(workingPath);
if (!dir.exists())
dir.mkdir();
System.out.println("NBOService setting directory to " + dir);
// workingPath = path.substring(0, path.lastIndexOf(File.separator));
}
public boolean processRequest(Map info, int mode) {
boolean ok = false;
boolean nboSync = (info.get("sync") == Boolean.TRUE);
boolean isClosed = false;
this.dialogMode = mode;
if (nboServer != null)
try {
nboServer.exitValue();
isClosed = true;
System.out.println("NBOServe.exe has closed unexpectedly!");
} catch (Exception IllegalThreadStateException) {
//
}
if (nboSync || this.nboSync || nboServer == null || isClosed) {
closeProcess();
startProcess(nboSync, dialogMode);
}
serverMode = ((Integer) info.get("mode")).intValue();
if (stdinWriter == null) {
closeProcess();
sbRet
.append("ERROR: Could not connect to NBOServe -- Use Tools...NBO... to set up NBOServe");
serverMode = MODE_ERR;
}
String nboAction = (String) info.get("action");
String s;
switch (serverMode) {
case MODE_MODEL:
// from Jmol script, not dialog
s = (String) info.get("value");
if (nboAction.equals("load")) {
s = "sh " + s;
} else if (!nboAction.equals("run")) {
s = null;
}
break;
case MODE_IMAGE:
case MODE_VIEW_LIST:
case MODE_RAW:
s = (String) info.get("value");
if (s.startsWith("<"))
s = "\n" + s;
break;
default:
nboReport("unknown mode", MODE_ERROR);
s = null;
break;
}
if (s != null) {
if (nboSync) {
clearServerFile("fort.106");
clearServerFile("jmol_molfile.txt");
}
sendToNBO(serverMode, s);
if (nboSync) {
waitFor(serverMode);
}
ok = true;
}
if (nboSync) {
info.put("ret", sbRet.toString());
sbRet.setLength(0);
}
return ok;
}
private boolean waitFor(int mode) {
String fname = serverDir + (mode == MODE_MODEL ? "jmol_molfile.txt" : "fort.106");
File f = new File(fname);
for (int i = 0; i < 200; i++) { // 2 seconds allowed
if (f.exists()) {
switch (mode) {
case MODE_MODEL:
String dataCmd = fixNBOModel(getFileData(fname));
Logger.info(dataCmd);
sbRet.append(dataCmd + ";rotate best;");
break;
case MODE_RAW:
// sbRet already created?
break;
}
break;
}
try {
Thread.sleep(10);
System.out.println("NBOService.waitfor()");
} catch (InterruptedException e) {
return false;
}
}
return true;
// try {
// nboServer.waitFor();
// return true;
// } catch (InterruptedException e) {
// return false;
// }
}
private boolean clearServerFile(String fname) {
File f = new File(serverDir + fname);
try {
f.delete();
} catch (Exception e) {
return false;
}
return true;
}
/**
* @param mode
* @param s
*/
private void sendToNBO(int mode, String s) {
s = (mode == MODE_RAW ? s : "\r\n" + mode + "\r\n" + s + "\r\nexit\r\n"
+ (nboSync ? "x\r\n" : ""));
sendCmd(s);
}
private void sendCmd(String s) {
System.out.println("sending " + s);
if (s.startsWith("\n<"))
System.out.println(getFileData(serverDir + PT.trim(s, "\n<>")));
try {
stdinWriter.println(s);
stdinWriter.flush();
Thread.sleep(10);
System.out.println("NBOService.sendCmd()");
} catch (InterruptedException e) {
// TODO
}
}
protected void nboReport(String line, int dialogMode) {
if (Logger.debugging)
Logger.debug(inData + " " + nboSync + " " + sbRet.length() + " "
+ "receiving: " + line);
if (line.startsWith("DATA \" \"")) {
isWorking = false;
} else if (line.startsWith("DATA ")) {
if (line.startsWith("DATA \"model")) {
sbRet.setLength(0);
line = fixNBOModel(line);
}
inData = (line.indexOf("exit") < 0);
if (inData)
sbRet.append(line + "\n");
return;
}
if (!inData && line.indexOf("NBO") < 0
&& dialogMode == MODE_MODEL)
if(!line.equals(""))
nboDialog.addLine(NBODialogConfig.DIALOG_MODEL, line);
if (inData && sbRet != null) {
sbRet.append(line + "\n");
if (line.indexOf("END") >= 0) {
inData = false;
String m = "\"" + nboModel + "\"";
nboModel = "\0";
if (!nboSync && line.indexOf(m) >= 0) {
String s = sbRet.toString();
sbRet.setLength(0);
if(s.contains("\\"))
s = s.replaceAll("\\\\", "");
runScriptQueued(s);// + ";rotate best;select remove {*}; select on;");
}
return;
}
}
//if (nboDialog != null)
//nboDialog.appendModelOutPanel(line);
//nboDialog.nboReport(line);
}
/**
* fixes DATA line to include a title
*
* @param line
* @return line or full data block
*/
private String fixNBOModel(String line) {
nboModel = PT.getQuotedStringAt(line, 0);
String s = " NBO " + nboModel;
int pt = line.indexOf("\n");
return (pt < 0 ? line + s : line.substring(0, pt) + s + line.substring(pt));
}
String startProcess(boolean sync, final int mode) {
this.dialogMode = mode;
try {
System.out.println("starting NBO process sync=" + sync);
nboSync = sync;
File pathToExecutable = new File(serverPath);
ProcessBuilder builder = new ProcessBuilder(serverPath);
builder.directory(new File(pathToExecutable.getParent())); // this is where you set the root folder for the executable to run with
builder.redirectErrorStream(true);
nboServer = builder.start();
stdout = nboServer.getInputStream();
nboReader = new BufferedReader(new InputStreamReader(stdout));
nboListener = null;
nboListener = new Thread(new Runnable() {
@SuppressWarnings("fallthrough")
@Override
public void run() {
boolean haveStart = false;
boolean inOpener = false;
boolean inRequest = false;
System.out.println("nboListener " + this + " running");
while (!Thread.currentThread().isInterrupted()) {
String line = null;
try {
Thread.sleep(25); // give it a breather after startup?
System.out.println("NBOService.startProcess()");
while ((line = nboReader.readLine()) != null) {
Thread.sleep(1);
System.out.println("NBOService.line");
// ignore the opener business
if (line.indexOf("DATA \" \"") >= 0) {
Logger.info(" [NBO opener ignored]");
inOpener = true;
continue;
}
if (line.indexOf("END \"\"") >= 0) {
inOpener = false;
continue;
}
if (inOpener)
continue;
Logger.info(line);
if (line.indexOf("*start*") >= 0) {
haveStart = inRequest = isWorking = true;
nboDialog.addLine(NBODialogConfig.DIALOG_CONFIG, null);
continue;
}
if (line.indexOf("Permission denied") >= 0||line.indexOf("PGFIO-F")>=0 || line.indexOf("Invalid command")>=0) {
nboDialog.alert(line
+ "\n\nNBOServe could not access key files -- Is another version running? Perhaps NBOPro?\n");
isWorking = inRequest = false;
manager.clearQueue();
continue;
}
if (line.indexOf("missing or invalid") >= 0){
vwr.alert(line);
manager.clearQueue();
inRequest = isWorking = false;
}
if (line.indexOf("FORTRAN STOP") >= 0){
vwr.alert("NBOServe has stopped working");
restart();
}
if (line.indexOf("*end*") >= 0) {
if (haveStart)
isWorking = false;
inRequest = haveStart = false;
continue;
}
switch (dialogMode) {
case MODE_VIEW_LIST:
case MODE_SEARCH_VALUE:
if (isWorking && inRequest)
nboDialog.addLine(NBODialogConfig.DIALOG_VIEW,line);
break;
case MODE_SEARCH_LIST:
if (isWorking && inRequest) {
nboDialog.addLine(NBODialogConfig.DIALOG_LIST, line);
}
break;
case MODE_SEARCH_SELECT:
if (line.startsWith(" Select")) {
nboDialog.addLine(NBODialogConfig.DIALOG_SEARCH, line);
isWorking = inRequest = false;
}
break;
case MODE_IMAGE:
if(line.startsWith("END"))
isWorking = inRequest = false;
if(line.contains("Missing valid")){
isWorking = inRequest = false;
vwr.alert(line);
}
break;
case MODE_MODEL:
if(line.indexOf("can't do that")>=0){
nboDialog.addLine(NBODialogConfig.DIALOG_MODEL,line);
isWorking = inRequest = false;
break;
}
case MODE_RAW:
case MODE_RUN:
default:
nboReport(line, dialogMode);
break;
}
try {
int test = nboServer.exitValue();
closeProcess();
System.out.println("NBOService test = " + test);
return;
} catch (Exception IllegalThreadStateException) {
// still going
}
}
} catch (Throwable e1) {
closeProcess();
// includes thread death
return;
}
}
}
});
nboListener.setName("NBOServiceThread" + System.currentTimeMillis());
nboListener.start();
stdinWriter = new PrintWriter(nboServer.getOutputStream());
} catch (IOException e) {
System.out.println(e.getMessage());
return e.getMessage();
}
return null;
}
void closeProcess() {
// try {
// stdout.close();
// } catch (Exception e) {
// }
isWorking = false;
stdout = null;
try {
stdinWriter.close();
} catch (Exception e) {
}
stdinWriter = null;
try {
nboReader.close();
} catch (Exception e) {
}
nboReader = null;
try {
nboListener.interrupt();
} catch (Exception e) {
System.out.println("can't interrupt");
}
nboListener = null;
try {
nboServer.destroy();
} catch (Exception e) {
}
nboServer = null;
}
String restart() {
closeProcess();
//return null;
return startProcess(false, MODE_RAW);
}
public boolean restartIfNecessary() {
if (nboServer == null)
startProcess(false, MODE_RAW);
return (nboServer != null);
}
void runScriptQueued(String script) {
Logger.info("NBO->JMOL ASYNC: " + script);
vwr.script(script);
}
private Object lock = "jmol_lock";
synchronized String runScriptNow(String script) {
synchronized (lock) {
Logger.info("NBO->JMOL SYNC: " + script);
return vwr.runScript(script);
}
}
synchronized public SV evaluateJmol(String expr) {
synchronized (lock) {
return vwr.evaluateExpressionAsVariable(expr);
}
}
synchronized public String evaluateJmolString(String expr) {
synchronized (lock) {
return evaluateJmol(expr).asString();
}
}
synchronized public String getJmolFilename() {
synchronized (lock) {
return evaluateJmolString("getProperty('filename')");
}
}
public boolean jobCanceled;
/**
* The interface for ALL communication with NBOServe from NBODialog.
*
* @param cmd
* @param data
* @param doWait
* @param dialogMode
*/
protected void rawCmdNew(String cmd, SB data, boolean doWait, int dialogMode) {
doWait = true;
String fname = null;
File cmdFile = null;
try {
if (data == null) {
Logger.info("issuing\n" + cmd);
} else {
fname = cmd + "_test.txt";// + System.currentTimeMillis() + ".txt";
cmdFile = new File(serverDir + fname);
Logger.info("issuing " + fname + "\n" + data);
writeToFile(data.toString(), cmdFile);
cmd = "<" + fname + ">";
isWorking = doWait;
}
Map info = new Hashtable();
info.put("mode", Integer.valueOf(NBOService.MODE_RAW));
info.put("sync", Boolean.FALSE);
info.put("action", "cmd");
info.put("value", cmd);
if (!processRequest(info, dialogMode)) {
nboReport(null, dialogMode);
nboReport("not implemented", dialogMode);
isWorking = false;
}
if (doWait) {
while (isWorking) {
System.out.println("NBOService rawCmd");
Thread.sleep(10);
}
}
if (cmdFile != null) {
cmdFile = new File(serverDir + fname + "DONE");
writeToFile("", cmdFile);
}
} catch (IOException e) {
System.out.println("Could not write to " + fname);
isWorking = false;
} catch (InterruptedException e) {
isWorking = false;
}
}
void writeToFile(String s, File file) throws IOException {
PrintWriter writer = new PrintWriter(file);
writer.print(s);
writer.close();
//Logger.info(s.length() + " bytes written to " + file + "\n" + s);
}
String getFileData(String fileName) {
return vwr.getFileAsString4(fileName, Integer.MAX_VALUE,
false, false, false, "nbo");
}
public void queueJob(String name, String statusInfo, Runnable process) {
manager.addJob(this, name, statusInfo, process);
}
}
© 2015 - 2025 Weber Informatics LLC | Privacy Policy