Smoke tests

Smoke test of main functionality

In the absence of unit and automated test, this manual procedure is a relatively complete tour of main DASH functionality.

Preparation

	Step	Expected Result
a)	Download dash-testdata.zip and extract it to a new directory on your computer.	-
b)	Start DASH.	You will be presented with the Wizard page. The default option selected is View data / determine peak positions.
c)	Click Next.	The wizard advances to the page for selecting a diffraction data file.

Loading diffraction files

	Step	Expected Result
a)	Click Browse and select the file Tutorial_1.xye from the test data.	The main DASH window displays a graph of the diffraction data.
b)	Click Next.	The wizard advances to a page to set up the diffraction calculation.
c)	Set the Radiation type to Synchrotron	Ensure the wavelength defaults to 1.12940

Check default run options.

	Step	Expected Result
a)	Click Next.	The wizard advances to a page of options to define the range of data to run the calculation on. Start 2 theta is 5.0000 and End 2 theta should be 37.651 (roughly).
b)	Click Next.	The wizard advances to a page to set up background subtraction options. All the check boxes should be checked. Number of Iterations is set to 20 with a Window of 100 and Smooth has a Window of 5.

Setting up the run

	Step	Expected Result
a)	Click Next.	DASH advances to a page to set up how peaks are picked.
b)	Click Auto Select Peaks.	Labels appear on the relevant peaks on the plot in the main window.
c)	Click Next.	Dash advances to a page to set up parameters for the calculation algorithm.
d)	Click Run.	The calculation begins and a dialog appears. Once the calculation completes, the DASH wizard advances to a table of results.

Setting up Refinement

	Step	Expected Result
a)	Pick the first unit cell (Monoclinic) by pressing the Import button in the first row.	The profile plot shows purple marks above the peaks.
b)	Click Next.	DASH advances to a page to set up the unit cell parameters.
c)	Click Space Group.	DASH advances to a page to set up peaks for the refinement of the calculation.
d)	Click Next.	DASH advances to the next page for setting up further refinement parameters.
e)	Click Refine, then Accept, then Refine and Accept again.	The displayed value for chi² should be around 3.0 - 4.0. If it is higher, try a couple more Refine and Accept cycles.

Analysing the result

	Step	Expected Result
a)	Click Run.	A text file opens in a new window showing a table of various Extinction symbols and their Probability scores.
b)	In the main DASH wizard, click Back and confirm that you want to remove files generated.	The wizard returns to the Unit-Cell Parameters page.
c)	In the Space Group combo box, select 4:b P 1 21 1 and click Next.	The wizard advances to the initial Pawley Refinement page.
d)	Click Next without clearing peaks as the initial page suggests.	The wizard advances to the page to set up refinement parameters.
e)	Click Refine, then Accept, then Refine and Accept again.	The displayed value for chi² should be around 3.6.
f)	Click Save As and save the results to a file.

Solving the diffraction data

	Step	Expected Result
a)	Click Solve.	The DASH wizard advances to the page for setting up Z-matrices.
b)	Click on the first “Open File” icon next to the first line in the Molecular Z-Matrices section and select Tutorial_1.mol2 from the test data.	A file called Tutorial_1.zmatrix is created next to the .mol2 file.
c)	Click Next.	The wizard advances to a page listing parameter bounds.
d)	Click Set MDB.	Mogul launches to perform a calculation. Once this completes a dialog appears saying 1 torsion angle is set up. Click OK on this dialog.
e)	Click Next.	DASH advances to settings for the Simulated Annealing Protocol.
f)	Click Next.	DASH advances to a second page of Simulated Annealing Protocol settings.
g)	Click Solve.	The calculation starts and progress dialogs appear, updating their statistics after every iteration of the calculation.
h)	With the calculation still running, click View.	Mercury launches with the current state of the solution.
i)	With the calculation running, click Solutions.	A table of current solutions appears.
j)	Wait for the calculation to complete.	The DASH wizard advances to a table of solutions. Their Chi² lies between 9 and 10.