Ticket #8392: IndirectJumpFit.py

from mantid.simpleapi import *
from mantid import config, logger, mtd
from IndirectCommon import *
from IndirectImport import import_mantidplot
import sys, os.path
mp = import_mantidplot()

# Jump programs
def JumpRun(samWS,jumpFunc,width,qmin,qmax,Verbose=False,Plot=False,Save=False):
        StartTime('Jump fit : '+jumpFunc+' ; ')

        workdir = getDefaultWorkingDirectory()

        #select the width we wish to fit
        spectumWs = "__" + samWS
        ExtractSingleSpectrum(InputWorkspace=samWS, OutputWorkspace=spectumWs, WorkspaceIndex=width)

        #crop the workspace between the given ranges
        if Verbose:
                logger.notice('Cropping from Q= ' + str(qmin) +' to '+ str(qmax))

        CropWorkspace(InputWorkspace=spectumWs, OutputWorkspace=spectumWs,XMin=qmin, XMax=qmax)

        #give the user some extra infromation is required
        if Verbose:
                inGR = mtd[samWS].getRun()
                log = inGR.getLogData('fit_program')
                
                if log:
                        val = log.value
                        logger.notice('Fit program was : '+val)

                logger.notice('Parameters in ' + samWS)

        x = mtd[samWS].readX(0)
        xmax = x[len(x)-1]

        #select fit function to use
        if jumpFunc == 'CE':
                # Chudley-Elliott: HWHM=A*(1-sin*(Q*K)/(Q*K))
                # for Q->0 W=A*Q^2*K^2/6

                aval = xmax
                bval = 1.5
                func = 'name=UserFunction, Formula=a*(1-(sin(x*b))/(x*b)), a='+str(aval)+', b='+str(bval)
        elif jumpFunc == 'SS':
                # Singwi-Sjolander: HWHM=A*(1-exp(-r*Q^2))
                # for Q->0 W=A*Q^2*r

                aval = xmax
                bval = 0.24
                func = 'name=UserFunction, Formula=a*(1-exp(-x*x*b)), a='+str(aval)+', b='+str(bval)
        else:
                sys.exit("Error in Jump Fit: Invalid fit function supplied.")
                return

        #run fit function
        fitWS = samWS[:-10] +'_'+ jumpFunc +'fit'
        Fit(Function=func, InputWorkspace=spectumWs, CreateOutput=True, Output=fitWS)

        #Add some sample logs to the output workspace
        CopyLogs(InputWorkspace=samWS, OutputWorkspace=fitWS+'_Workspace')
        AddSampleLog(Workspace=fitWS+'_Workspace', LogName="jump_function", LogType="String", LogText=jumpFunc)
        AddSampleLog(Workspace=fitWS+'_Workspace', LogName="q_min", LogType="Number", LogText=str(qmin))
        AddSampleLog(Workspace=fitWS+'_Workspace', LogName="q_max", LogType="Number", LogText=str(qmax))

        #process output options
        if Save:
                fit_path = os.path.join(workdir,fitWS+'_Workspace.nxs')
                SaveNexusProcessed(InputWorkspace=fitWS+'_Workspace', Filename=fit_path)
                
                if Verbose:
                        logger.notice('Fit file is ' + fit_path)

        if Plot:
                JumpPlot(fitWS+'_Workspace')

        EndTime('Jump fit : '+jumpFunc+' ; ')

def JumpPlot(inputWS):
    mp.plotSpectrum(inputWS,[0,1,2],True)