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Jmol: an open-source Java viewer for chemical structures in 3D
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/*

Molecular Playground Configuration File
Bob Hanson, St. Olaf College 12/21/2011

See also MPJmolAppRemoteConfig.spt and MPJmolAppDefaultConfig.spt

Organized around "topics" such as "organic" and "biophysics"
and "subtopics" such as "substitution" or "elimination"

Allows remote control via a PHP call to a server
for setting topic, subtopic, and delay values.
This server is then also called by a web page for web-based interaction


*/

remotedir = ""  // leaving this empty disables remote operation
password = ""    // set in MPJmolAppRemoteConfig.spt
remotestatus = "" // PHP file to call for topic/subtopic/delay reading
remoteupdate = "" // PHP file to call for updating banner and image

try {

  // opportunity to set remote options

  script MPJmolAppRemoteConfig.spt
}

defaultTopic = "biophysics"
defaultDelay = 30
delayMax = 120

try {

  // opportunity to set default options

  script MPJmolAppDefaultConfig.spt
}


function getRemoteStatus() {

  // get remote status -- topic, subtopic, and delay

  print "remotedir: " + remotedir
  if (remotedir == "") { return }

  print remoteStatus

  var scr = load(remoteStatus)
  print scr
  try {
    script inline @scr // sets topic, and subtopic, and mydelay
  }

  message remotedir = @{remotedir}
  message topic = @{topic}
  message subtopic = @{subtopic}
  message mydelay = @{mydelay}
}

function remoteSet(s) {

  // update remote information for banner and image

  if (remotedir == "") { return }
  print "remotest " + remoteupdate+s
  try {
    var x=load(remoteupdate + s)
  }
}

function setDirectory() {

  // Assumption here is that /.spt exists.
  // This is the file with the loadModel() commands and
  // generally comes from an Excel spreadsheet, Column A.

  if (topic == "") { topic = defaultTopic }
  NIOcontentScript=topic + "/" + topic + ".spt"
  cd ""
  cd @topic
}

function setMPStatus(doCheckTopic) {

  // Check for a remote topic change or delay change and
  // set directories and delay appropriately.

  var oldtopic = topic
  getRemoteStatus()
  setDirectory()

print topic + ".spt"

print load(topic + ".spt")

  if (load(topic + ".spt").find("java.") == 1) {
    topic = ""
    setDirectory()
  }

  if (doCheckTopic && oldtopic != topic) {
    message @NIOresetMessage
    quit
  }

  if (mydelay < 1) mydelay = defaultDelay
  if (mydelay > delayMax) mydelay = delayMax
}

function checkSubTopic(info) {

  // simple and/or/not logic checking with parentheses
  // just words, not phrases
  // for example: substitution or elimination
  
  if (subtopic == "") { return true }
  if (subtopic.find(" and ") == 0 
	&& subtopic.find(" or ") == 0
	&& subtopic.find("not ") == 0) { return (info.find(subtopic) > 0) }
  var S = subtopic.replace("("," ( ").replace(")"," ) ").split(" ")
  for (var i = S.length; i > 0; --i) {
    var item = S[i]
    if (item == "" || item == "(" || item == ")" || item == "and" || item == "or" || item == "not") { continue }
    S[i] = (info.find(item) > 0)
  }
  x = false
  try {
    script inline @{"x=" + S.join(" ")}
  }

print "x = " + x +  " " + S.join(" ")

  return x
}

function loadModel(jmolFile,more,banner) {

  /* 

  called from .spt

  jmolFile -- should be local to this directory but need not be
  
  more     -- additional post-load script for this particular file
  
  banner   -- may have "subtopic" field after "##"
              that will be checked but removed before display

  */

print "load model " + jmolFile + " " + more + " " + banner

  setMPStatus(true)
  if (!jmolFile) { return }
  if (!checkSubtopic(banner)) { return }
  zap
  message banner:
  var d = 0
  try {
    remoteSet("log&info=loading " + jmolFile)
    load @jmolFile
    if (more) { script inline @more }
    banner = banner.split("##")[1]
    var msg = "banner:" + banner
    message @msg
    try {
      remoteSet("log&info=" + _modelFile)
      remoteSet("setbanner&banner=" + banner)
      remoteSet("setimage&?POST?_PNG_")
    } 
    catch (err) { print err }
    d = [300, (_animating ? [myDelay,_animTimeSec * 2].max : myDelay)].min
  }

  delay @d

  // send terminator message to keep Hub happy

  print "terminatormessage=" + NIOterminatormessage

  message @NIOterminatorMessage
}


// initialize:

setMPStatus(false)

message MPJmolAppConfig complete