#!/bin/bash
 
# Name:     rawconv.sh
# Author:   xiooli <xioooli[at]yahoo.com.cn>
# Site:     http://joolix.com
# Licence:  GPLv3
# Version:  100506
# convert the Thermo mass raw file to mzXML file
 
export WINEPREFIX=$HOME/.wine
 
if [ ! "`which wine 2>/dev/null`" ];then
    echo 'ERR: This scripe need wine installed!'
    exit
fi
 
if [ -f "`dirname $0`"/ReAdW.exe ]; then
    ReAdW="`dirname $0`"/ReAdW.exe
elif [ -f "`dirname $0`"/rawconv/ReAdW.exe ];then
    ReAdW="`dirname $0`"/rawconv/ReAdW.exe
else
    echo 'ERR: No ReAdW.exe found!'
    exit
fi
 
if [ $# -ge 2 ]; then
    rawfile="$1"
    mzxmlfile="$2"
else
    echo 'ERR: Two auguments at least is needed!'
    exit
fi
 
fullpath_rawfile="Z:$(cd "`dirname $rawfile`"; echo "`pwd`"/"`basename $rawfile`"|sed 's|/|\\|g')"
fullpath_mzxmlfile="Z:$(cd "`dirname $mzxmlfile`"; echo "`pwd`"/"`basename $mzxmlfile`"|sed 's|/|\\|g')"
 
wine "$ReAdW"  --mzXML -c "$fullpath_rawfile" "$fullpath_mzxmlfile" &>/dev/null

#!/usr/bin/env python
# -*- coding: utf-8 -*-
# Name:     fmcom.py
# Author:   xiooli <xioooli[at]yahoo.com.cn>
# Site:     http://joolix.com
# Licence:  GPLv3
# Version:  091224
 
'''compute out the formula of a given molecular weight'''
 
import sys
 
# dictionary for the elements: { 'element': (atomic weight, omiga factor)
edic = { 'C': (12, 1),
        'H': (1, -0.5),
        'O': (16, 0),
        'N': (14, 0.5)
        }
 
args = sys.argv
 
def gen_formula(args):
    '''Main function for generating the formula'''
 
    mw = args[0]
    e_info = []
    formula = ''
    omiga = ''
    fors = ''
    ifs =''
 
    E = lambda x, y: (y==0 and ' ') or (y==1 and x.upper()) or x.upper() + str(y)
    L = lambda x, y: (x, len(x), y)
 
    for tmp in args[1:]:
        e_info.append(tmp.split(','))
        element, num1, num2 = tmp.split(',')
        element = element.upper()
        formula += 'E("' + str(element) + '",' + element + ') + '
        fors += ' for ' + element + ' in range(' + num1 + ',' + num2 + ') '
        ifs += str(edic[element][0]) + '*' + element + ' + '
        omiga += str(edic[element][1]) + '*' + element + ' + '
 
    formula = formula.strip('+ ')
    omiga += '1'
    ifs = ifs.strip('+ ')
 
    cmd = '[ L((' + formula + ').replace(\' \',\'\'), ' + omiga + ')' + fors + \
            'if ' + ifs + ' == ' + mw + ' and int(' + omiga + ') == ' + omiga + ']'
    l = eval(cmd)
 
    if l:
        print 'The results are as follows:'
        for f in l:
            str_omiga = str(int(f[2]))
            print 'MF: ' + f[0] + ('Ω: ' + str_omiga).rjust(15 - f[1] + len(str_omiga))
    else:
        print 'No suitable molecular formula found.'
 
if __name__ == '__main__':
    if len(args) <= 1:
        input = raw_input('Please input: ')
        args = input.split(' ')
        gen_formula(args)
    elif args[1] == '-h' or args[1] == '--help':
        print args[0] + ' [molecular weight] [element1, least, most] [element2, least, most] ...'
    else:
        gen_formula(args[1:])

#!/usr/bin/python
# -*- coding: utf-8 -*-
 
# Author:   xiooli <xioooli[at]yahoo.com.cn>
# Site:     http://joolix.com
# Licence:  GPLv3
 
import sys, os
from PyQt4 import QtCore, QtGui
from ui_zh import Ui_mainWindow
from PyQt4.QtGui import QMainWindow
from PyQt4.QtCore import pyqtSignature
 
 
class Win(QMainWindow, Ui_mainWindow):
    def __init__(self, parent = None):
        QMainWindow.__init__(self, parent)
        self.setupUi(self)
    @pyqtSignature("")
    def on_pushButton_clicked(self):
        self.label_6_txt = ""
        now_B_A = now_B_B = ""
        continue_com = ""
        vol = ""
        rst = ""
 
        try:
            now_B_A = float(self.lineEdit_4.text())
            now_B_B = float(self.lineEdit_5.text())
        except:
            pass
        try:
            now_A_A = float(self.lineEdit_1.text())
            now_A_B = float(self.lineEdit_2.text())
            now_vol = float(self.lineEdit_3.text())
            want_A = float(self.lineEdit_6.text())
            want_B = float(self.lineEdit_7.text())
        except ValueError:
           self.label_6_txt = "错误：有输入框未输入数字，或输入了非数字字符！"
 
        if ( not self.label_6_txt ) and ( now_B_A and now_B_B ):
            try:
                vol,rst = self.lineEdit_3.text(),\
                        round(now_vol*( now_A_A/(now_A_A+now_A_B)-want_A/(want_A+want_B) ) / \
                        ( want_A/(want_A+want_B)-now_B_A/(now_B_A+now_B_B) ), 4)
            except ZeroDivisionError:
                self.label_6_txt = "错误：试图除零！"
            if rst != "" and rst > 0:
                rst = str(rst)
                self.label_6_txt = "须向 " + vol + " ML 现有溶液 A 中加入现有溶液 B " + rst + " ML"
            else:
                self.label_6_txt = "注意：现有溶液 A 和 B 不能配制出欲配溶液<p>"
                continue_com = 1
 
        if ( not self.label_6_txt ) or continue_com:
            if want_A*(now_A_A+now_A_B) == 0:
                self.label_6_txt = "错误：试图除零！"
            elif want_B != 0 and (now_A_B == 0 or now_A_A / now_A_B > want_A / want_B):
                vol,rst = self.lineEdit_3.text(),\
                        str(round(now_vol*now_A_A*(want_A+want_B)/(want_A*(now_A_A+now_A_B))-now_vol,4))
                self.label_6_txt += "须向 " + vol + " ML 现有溶液 A 中加入溶剂 B " + rst + " ML"
            elif want_B != 0 and now_A_B != 0 and now_A_A / now_A_B == want_A / want_B:
                self.label_6_txt = "现有溶液 A 和欲配溶液是同一种溶液，无须额外动作。"
            else:
                try:
                    vol,rst=self.lineEdit_3.text(),\
                            str(round(now_vol*now_A_B*(want_A+want_B)/(want_B*(now_A_A+now_A_B))-now_vol,4))
                    self.label_6_txt += "须向 " + vol + " ML 现有溶液 A 中加入溶剂 A " + rst + " ML"
                except ZeroDivisionError:
                    self.label_6_txt = "错误：试图除零！"
 
        self.label_6.setText(QtGui.QApplication.translate("mainWindow", self.label_6_txt, None, QtGui.QApplication.UnicodeUTF8))
 
 
if __name__ == "__main__":
    app = QtGui.QApplication(sys.argv)
    win=Win()
    win.show()
    sys.exit(app.exec_())

# -*- coding: utf-8 -*-
 
# Form implementation generated from reading ui file 'snail.ui'
#
# Created: Wed Nov 11 21:15:36 2009
#      by: PyQt4 UI code generator 4.6.1
#
# WARNING! All changes made in this file will be lost!
 
from PyQt4 import QtCore, QtGui
 
class Ui_mainWindow(object):
    def setupUi(self, mainWindow):
        mainWindow.setObjectName("mainWindow")
        mainWindow.resize(872, 452)
        self.centralwidget = QtGui.QWidget(mainWindow)
        self.centralwidget.setObjectName("centralwidget")
        self.lineEdit_1 = QtGui.QLineEdit(self.centralwidget)
        self.lineEdit_1.setGeometry(QtCore.QRect(250, 90, 171, 51))
        self.lineEdit_1.setStyleSheet("font: 22pt \"Bitstream Vera Sans Mono\";")
        self.lineEdit_1.setObjectName("lineEdit_1")
        self.lineEdit_2 = QtGui.QLineEdit(self.centralwidget)
        self.lineEdit_2.setGeometry(QtCore.QRect(460, 90, 171, 51))
        self.lineEdit_2.setStyleSheet("font: 22pt \"Bitstream Vera Sans Mono\";")
        self.lineEdit_2.setObjectName("lineEdit_2")
        self.lineEdit_3 = QtGui.QLineEdit(self.centralwidget)
        self.lineEdit_3.setGeometry(QtCore.QRect(670, 90, 161, 51))
        self.lineEdit_3.setStyleSheet("font: 22pt \"Bitstream Vera Sans Mono\";")
        self.lineEdit_3.setObjectName("lineEdit_3")
        self.lineEdit_4 = QtGui.QLineEdit(self.centralwidget)
        self.lineEdit_4.setGeometry(QtCore.QRect(250, 170, 171, 51))
        self.lineEdit_4.setStyleSheet("font: 22pt \"Bitstream Vera Sans Mono\";")
        self.lineEdit_4.setObjectName("lineEdit_4")
        self.lineEdit_5 = QtGui.QLineEdit(self.centralwidget)
        self.lineEdit_5.setGeometry(QtCore.QRect(460, 170, 171, 51))
        self.lineEdit_5.setStyleSheet("font: 22pt \"Bitstream Vera Sans Mono\";")
        self.lineEdit_5.setObjectName("lineEdit_5")
        self.label = QtGui.QLabel(self.centralwidget)
        self.label.setGeometry(QtCore.QRect(280, 20, 131, 41))
        self.label.setStyleSheet("font: 22pt \"Bitstream Vera Sans Mono\"; A")
        self.label.setObjectName("label")
        self.label_2 = QtGui.QLabel(self.centralwidget)
        self.label_2.setGeometry(QtCore.QRect(490, 20, 131, 41))
        self.label_2.setStyleSheet("font: 22pt \"Bitstream Vera Sans Mono\"; A")
        self.label_2.setObjectName("label_2")
        self.label_3 = QtGui.QLabel(self.centralwidget)
        self.label_3.setGeometry(QtCore.QRect(710, 20, 131, 41))
        self.label_3.setStyleSheet("font: 22pt \"Bitstream Vera Sans Mono\"; A")
        self.label_3.setObjectName("label_3")
        self.label_4 = QtGui.QLabel(self.centralwidget)
        self.label_4.setGeometry(QtCore.QRect(40, 100, 171, 41))
        self.label_4.setStyleSheet("font: 22pt \"Bitstream Vera Sans Mono\"; A")
        self.label_4.setObjectName("label_4")
        self.label_5 = QtGui.QLabel(self.centralwidget)
        self.label_5.setGeometry(QtCore.QRect(40, 250, 171, 41))
        self.label_5.setStyleSheet("font: 22pt \"Bitstream Vera Sans Mono\"; A")
        self.label_5.setObjectName("label_5")
        self.pushButton = QtGui.QPushButton(self.centralwidget)
        self.pushButton.setGeometry(QtCore.QRect(670, 170, 161, 51))
        self.pushButton.setStyleSheet("font: 22pt \"Bitstream Vera Sans Mono\";")
        self.pushButton.setObjectName("pushButton")
        self.frame = QtGui.QFrame(self.centralwidget)
        self.frame.setEnabled(True)
        self.frame.setGeometry(QtCore.QRect(40, 330, 791, 91))
        self.frame.setMouseTracking(False)
        self.frame.setAutoFillBackground(False)
        self.frame.setFrameShape(QtGui.QFrame.StyledPanel)
        self.frame.setFrameShadow(QtGui.QFrame.Raised)
        self.frame.setObjectName("frame")
        self.label_6 = QtGui.QLabel(self.frame)
        self.label_6.setGeometry(QtCore.QRect(10, 10, 781, 71))
        self.label_6.setStyleSheet("""font: 22pt \"Bitstream Vera Sans Mono\"; color: rgb(0, 0, 255);""")
        self.label_6.setObjectName("label_6")
        self.label_7 = QtGui.QLabel(self.centralwidget)
        self.label_7.setGeometry(QtCore.QRect(40, 180, 171, 41))
        self.label_7.setStyleSheet("font: 22pt \"Bitstream Vera Sans Mono\"; A")
        self.label_7.setObjectName("label_7")
        self.lineEdit_6 = QtGui.QLineEdit(self.centralwidget)
        self.lineEdit_6.setGeometry(QtCore.QRect(250, 250, 171, 51))
        self.lineEdit_6.setStyleSheet("font: 22pt \"Bitstream Vera Sans Mono\";")
        self.lineEdit_6.setObjectName("lineEdit_6")
        self.lineEdit_7 = QtGui.QLineEdit(self.centralwidget)
        self.lineEdit_7.setGeometry(QtCore.QRect(460, 250, 171, 51))
        self.lineEdit_7.setStyleSheet("font: 22pt \"Bitstream Vera Sans Mono\";")
        self.lineEdit_7.setObjectName("lineEdit_7")
        self.pushButton_2 = QtGui.QPushButton(self.centralwidget)
        self.pushButton_2.setGeometry(QtCore.QRect(670, 250, 161, 51))
        self.pushButton_2.setStyleSheet("font: 22pt \"Bitstream Vera Sans Mono\";")
        self.pushButton_2.setObjectName("pushButton_2")
        mainWindow.setCentralWidget(self.centralwidget)
        self.menubar = QtGui.QMenuBar(mainWindow)
        self.menubar.setGeometry(QtCore.QRect(0, 0, 872, 25))
        self.menubar.setObjectName("menubar")
        mainWindow.setMenuBar(self.menubar)
        self.statusbar = QtGui.QStatusBar(mainWindow)
        self.statusbar.setObjectName("statusbar")
        mainWindow.setStatusBar(self.statusbar)
 
        self.retranslateUi(mainWindow)
        QtCore.QObject.connect(self.pushButton, QtCore.SIGNAL("clicked()"), self.label_6.clear)
        QtCore.QObject.connect(self.pushButton_2, QtCore.SIGNAL("clicked()"), mainWindow.close)
        QtCore.QMetaObject.connectSlotsByName(mainWindow)
 
    def retranslateUi(self, mainWindow):
        mainWindow.setWindowTitle(QtGui.QApplication.translate("mainWindow", " 溶剂比例计算器 - Snail", None, QtGui.QApplication.UnicodeUTF8))
        self.lineEdit_3.setText(QtGui.QApplication.translate("mainWindow", "1000", None, QtGui.QApplication.UnicodeUTF8))
        self.label.setText(QtGui.QApplication.translate("mainWindow", " 溶剂 A", None, QtGui.QApplication.UnicodeUTF8))
        self.label_2.setText(QtGui.QApplication.translate("mainWindow", " 溶剂 B", None, QtGui.QApplication.UnicodeUTF8))
        self.label_3.setText(QtGui.QApplication.translate("mainWindow", "体积", None, QtGui.QApplication.UnicodeUTF8))
        self.label_4.setText(QtGui.QApplication.translate("mainWindow", "现有溶液 A", None, QtGui.QApplication.UnicodeUTF8))
        self.label_5.setText(QtGui.QApplication.translate("mainWindow", "欲配溶液", None, QtGui.QApplication.UnicodeUTF8))
        self.pushButton.setText(QtGui.QApplication.translate("mainWindow", "计算", None, QtGui.QApplication.UnicodeUTF8))
        self.label_6.setText(QtGui.QApplication.translate("mainWindow", "欢迎使用溶剂比例计算器 Snail\nxiooli <xioooli@yahoo.com.cn>", None, QtGui.QApplication.UnicodeUTF8))
        self.label_7.setText(QtGui.QApplication.translate("mainWindow", "现有溶液 B", None, QtGui.QApplication.UnicodeUTF8))
        self.pushButton_2.setText(QtGui.QApplication.translate("mainWindow", "关闭", None, QtGui.QApplication.UnicodeUTF8))