DakotaChiSquared dialog.
Table of Contents
| 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. |
Compare two nexus files containing matrix workspaces and output chi squared into a file for use with the Dakota program.
#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 ",result[0]
print "Residuals are ", result[1].dataY(0)
#and the content of the file
f = open(chifile,'r')
chistr=f.read()
print "Content of the file : ",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: Algorithms | PythonAlgorithms | Utility | Workspaces
Python: DakotaChiSquared.py