##
##
##
## Sarchitect desginer script to pick descriptors based on correlation
##
## Shaillay Dogra
## 24 July 2007
## editor@qsarworld.com
##
## Correlation of each descriptor with the end-point is calculated
## User sets a cut-off 
## Based on the cut-off the descriptor is retained or rejected
##
##

import script
from script.dataset import *
from script.algorithm import *
from script.project import *
from script.view import *
from script.omega import createComponent, showDialog
from javax.swing import *
from math import *


##--------------------------------------------------------
##DEFINE SUM
def sum(list):
        total = 0.00
        for val in list:
                total = total + val
        return total
##--------------------------------------------------------

##DEFINE SUM OF SQUARES
def sumofsquares(list):
        total = 0.00
        for val in list:
                total = total + (val*val)
        return total
##--------------------------------------------------------

## DEFINE 'MEAN' FUNCTION
def mean(list):
        count = len(list)
        total = sum(list)
        mean = (total/count)
        return mean
##--------------------------------------------------------

##DEFINE 'COPRODUCT' FUNCTION
def coproduct(list1, list2):
        n = len(list1)
        coproduct = [ ]
        for idx in range(n):
                product = list1[idx] * list2[idx]
                coproduct.append(product)
        return coproduct
##--------------------------------------------------------

##DEFINE CORRELATION
def correlation(list1, list2):
        n = len(list1)

        num = (n*sum(coproduct(list1, list2))) -  (sum(list1)*sum(list2))
        dnm = sqrt((n*sumofsquares(list1)) - (sum(list1)**2)) * sqrt((n*sumofsquares(list2)) - (sum(list2)**2))

        if (dnm!=0.0):
                corr = num/dnm
        else: corr = Float.MAX_VALUE
        return corr
##--------------------------------------------------------

## DEFINE CHECKDATA
def checkdata(dataset):
	indices_continuous = DatasetUtil.getContinuousColumnIndices(dataset)
	if(indices_continuous.getSize()==0):
		parent=script.tool.getTool().getFrame()
		mesg = "No Descriptor Data"
		JOptionPane.showMessageDialog(parent,mesg,"ERROR!",JOptionPane.INFORMATION_MESSAGE)
		return 0
	else:
		return 1
##-----------------------------------------------------------------

##
## DEFINE MAIN
##

def main(dataset):
	
	## Get descriptor columns, assumption: continuous and unmarked columns	
	indices_continuous = DatasetUtil.getContinuousColumnIndices(dataset)
	indices_nm_continuous = script.project.removeMarkedColumns(dataset,indices_continuous)
	columnList = indices_nm_continuous
	#print columnList

	## Get endpoint column
	classlabelcolumnIndex = indices_continuous.get(0)
	classlabelCol = DatasetUtil.getMarkedColumns(dataset, "Endpoint")
	for col in classlabelCol:
		if(not col.isCategorical()):
        		classlabelcolumnIndex = dataset.indexOf(col)
        	break
	#print "Endpoint:", dataset[classlabelcolumnIndex]


	## Ask user for correlation cut-off
	p = createComponent(type="float", id="name", description="Correlation Cut-off?", value="0.80")
	cutoff=showDialog(p)
	#print '%.2f'% cutoff


	## Get endpoint values in a list
	endpoint = []
	for val in dataset[classlabelcolumnIndex]:
		endpoint.append(val)
	#print endpoint
	
	passlist = []

	## Compute correlaton b/w a descriptor and endpoint
	for i in range(columnList.getSize()):
		idx = columnList.get(i)
		col = dataset[idx]
		collist = []
		for val in col:
			collist.append(val)

		corr = correlation(endpoint, collist)
		abscorr = abs(corr)
		#print '%.2f'% abscorr

		if (abscorr > cutoff and abscorr <=1.0):  #latter check because we set corr = Float.MAX_VALUE when division be zero happens
			#print col, '%.2f'% abscorr
			passlist.append(col)


	#print passlist

	## Define a new child dataset

	rowIndices = [i for i in range(dataset.getRowCount())]
	colIndices = []
	script.project.addSubsetChild(rowIndices, colIndices , name="Correlation Set", addMarkedColumns=1)
	subset=script.project.getActiveDataset()
	
	for col in passlist:
		subset.addColumn(col)
	script.view.Table(dataset=subset).show()



##-----------------------------------------------------------------


## Call main
dataset = script.project.getActiveDataset()
if (checkdata(dataset)!=0):
	main(dataset)

	## Report completion
	parent=script.tool.getTool().getFrame()
	mesg = "Done With Script Execution."
	JOptionPane.showMessageDialog(parent,mesg,"STATUS!",JOptionPane.INFORMATION_MESSAGE)


##
## END
##