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DakotaChiSquared v1

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Summary

Properties

Name	Direction	Type	Default	Description
DataFile	Input	string	Mandatory	Input Nexus file containing data. Allowed extensions: [‘.nxs’]
CalculatedFile	Input	string	Mandatory	Input Nexus file containing calculated data. Allowed extensions: [‘.nxs’]
OutputFile	Input	string	Mandatory	Output filename containing chi^2. Allowed extensions: [‘.xml’]
ChiSquared	Output	number
ResidualsWorkspace	Output	MatrixWorkspace		The name of the workspace that will contain residuals.

Description

Compare two nexus files containing matrix workspaces and output chi squared into a file for use with the Dakota program.

Usage

#We need to create some files
import mantid,os.path
datafile=os.path.join(mantid.config.getString('defaultsave.directory'),'DakotaChiSquared_data.nxs')
simfile=os.path.join(mantid.config.getString('defaultsave.directory'),'DakotaChiSquared_sim.nxs')
chifile=os.path.join(mantid.config.getString('defaultsave.directory'),'DakotaChiSquared_chi.txt')

CreateWorkspace(OutputWorkspace='data',DataX='1,2,3,4,5',DataY='1,0,1,4,4',DataE='1,1,1,2,2')
CreateWorkspace(OutputWorkspace='sim',DataX='1,2,3,4,5',DataY='1,1,1,1,1',DataE='0,0,0,0,0')
SaveNexus('data',datafile)
SaveNexus('sim',simfile)

#clean up the workspaces
DeleteWorkspace("data")
DeleteWorkspace("sim")

#run the algorithm
result=DakotaChiSquared(datafile,simfile,chifile)

#Test to see if everything is ok
print("Chi squared is {}".format(result[0]))
print("Residuals are {}".format(result[1].dataY(0)))
#and the content of the file
f = open(chifile,'r')
chistr=f.read()
print("Content of the file : {}".format(chistr.strip()))
f.close()

Chi squared is 5.5
Residuals are [ 0.  -1.   0.   1.5  1.5]
Content of the file : 5.5 obj_fn

Categories: AlgorithmIndex | Utility\Workspaces

Source

Python: DakotaChiSquared.py