11. Data processing

= {{id name="11.Dataprocessing-11.1.Automaticdataprocessing"/}}**11.1. Automatic data processing** =

Unless you un-check the option for the specific acquisition run, autoprocessing will be executed. For standard rotational data autoprocessing is via XDSAPP ([[https:~~/~~/www.helmholtz-berlin.de/forschung/oe/ps/macromolecular-crystallography/hzb-mx-software/xdsapp3/index_en.html>>url:https://www.helmholtz-berlin.de/forschung/oe/ps/macromolecular-crystallography/hzb-mx-software/xdsapp3/index_en.html||shape="rect"]], current version 3.1.9) (Sparta et al. (2016) //J. Apple. Cryst.// **49**, 1085-1092) for strategy calculation we use Mosflm (Leslie //Acta D//**62** (2006) 48-57) and Spotfinder ((% style="color: rgb(0,0,0);text-decoration: none;" %)Zhang et al. (2006) (% style="text-decoration: none;text-align: left;" %)//J. Appl. Cryst.//(% style="color: rgb(0,0,0);text-decoration: none;" %) (% style="text-decoration: none;text-align: left;" %)**39**(% style="color: rgb(0,0,0);text-decoration: none;" %), 112–119)(%%) for producing the heatmap for the grid scans. The results are compiled into HTML-files to give you a convenient way of checking them. The output files are in the processed folders of the corresponding datasets. A self refreshing index of all results is created in the beamtimes processed folder. During the beamtime you can open it from file::~/~//gpfs/current/processed/index.html in a browser. The HTML-file is also contained in your data backup.

4

5

= {{id name="11.Dataprocessing-11.2.Manualdataprocessing"/}}**11.2. Manual data processing** =

6

7

Please do not use the control computers of the beamline (haspp11user01-04) nor the haspp11eval01 for data processing (latter is now fully dedicated to autoprocessing).

8

9

Use Maxwell-cluster for data processing as described in the next chapter. Access to Maxwell requires a Scientific Account.

10

11

Manual data processing after the beamtime or during a remote session is only available for registered [[DESY Scientific Accounts>>doc:FSEC.Science Accounts.WebHome||shape="rect"]].

12

13

(% style="text-decoration: none;" %)

14

== {{id name="11.Dataprocessing-Prerequisites"/}}Prerequisites ==

15

16

(% style="text-align: justify;" %)

17

Local users can perform manual data processing as described at the beamline. Users having remote access can also process their data only if they are through their [[DESY Science Accounts>>doc:FSEC.Science Accounts.WebHome||style="text-decoration: none;" shape="rect"]]. Users may apply for science accounts to analyze data measured at Petra III or Flash on resources located at the DESY computer center. Science accounts have a standard lifetime of 3 years (renewable).

18

19

(% style="text-align: justify;" %)

20

**Applying for a Science Account:**

21

22

1. the user submits a request to the beamline scientist/manager

23

1. the user receives a pre-filled form by Email within a few business days from the DESY-FS Administrator

24

1. the form has to be signed and sent back to the Administrator (hard-copy as scan/photo by email/fax in pdf format)

25

1. the user receives the initial credentials from the beamline scientist/manager who forwarded the account request. If on site at DESY, the user can authenticate him-/herself by valid ID card or passport at FS-EC's Administrators to retrieve the initial password for the account.

26

27

**Multi Factor Authentication (MFA) at DESY:**

28

29

For accessing the DESY computers a two-factor authentication is needed. After you have received your Science Account, you will need to setup an Authenticator App to your smartphone. You can find the instructions [[here>>url:https://it.desy.de/services/mfa/external_people/index_eng.html||style="text-decoration: none;" shape="rect"]].

30

31

(% style="text-decoration: none;" %)

32

== {{id name="11.Dataprocessing-AccessingData"/}}Accessing Data ==

33

34

(% style="text-align: justify;" %)

35

There are three methods to access DESY computers from outside using a scientific account:

36

37

1. **Command line:**

38

in a Linux terminal or Cygwin (windows) type:

39

1*. ssh [[username@max-fs-display.desy.de>>mailto:username@max-fs-display.desy.de||shape="rect"]]

40

1*. enter your Science Account password

41

1*. enter your 2FA token

42

1*. cd /asap3/petra3/gpfs/p11/YEAR/data/**YourBeamTimeID**

43

1. **Graphical User Interface:**

44

in a web browser type:

45

1*. [[https:~~/~~/max-fs-display.desy.de:3389/>>url:https://max-fs-display.desy.de:3389/||shape="rect"]]

46

1*. enter your Science Account credentials

47

1*. enter your 2FA token

48

1*. launch e.g. an XFCE session

49

1*. open a terminal

50

1*. cd /asap3/petra3/gpfs/p11/YEAR/data/**YourBeamTimeID**

51

1. **Installing and using the FastX3 client:**

52

1*. visit [[Downloads DESYcloud>>url:https://confluence.desy.de/pages/viewpage.action?spaceKey=IS&title=Downloads+DESYcloud||style="text-decoration: none;" shape="rect"]]. Login with your DESY account.

53

1*. click on the desycloud link next to the starnet entry. If you get to an empty page, just reload the page.

54

1*. go to StarNet_FastX3/client/3.3 (or the highest version listed) and download the package matching your OS

55

1*1. FastX-*-setup.exe and FastX3.msi are regular windows installer

56

1*1. FastX-*-setup_nonroot.exe is a "portable" windows installer, e.g. can be placed on a USB stick

57

1*1. FastX3-*.dmg is the MacOSX installer

58

1*1. FastX3-*.rhel7.x86_64.tar.gz is a tarball for Linux, works also for Ubuntu or Debian (possibly requiring some additional packages)

59

1*. install and launch FastX3

60

1*. configure a new https connection (host: [[max-fs-display.desy.de>>url:http://max-fs-display.desy.de||shape="rect"]], port:3389, auth: SSH)

61

1*. double click on the new connection

62

1*. enter your 2FA token

63

1*. launch e.g. an XFCE session

64

1*. open a terminal

65

1*. cd /asap3/petra3/gpfs/p11/YEAR/data/**YourBeamTimeID**

66

67

(% style="text-align: justify;" %)

68

Pros & cons:

69

70

* ssh: simple, convenient, but no GPU acceleration and X11 over ssh is slow. Sessions are not persistent.

71

* browser: simple, fast,works everywhere, GPU hardware acceleration, but has some limitations (copy&paste, browser capturing key shortcuts). Supports session sharing

72

* client: fast, works best, but requires installation of a client

73

* browser and client offer persistent sessions: when disconnected your session continues to run without any client connected. Reconnecting to the display server gives access to the running session.

74

75

Data is accessible to users who were registered participants to the experiment in Door prior to the beamtime ID being opened at the beamline. If you cannot access the data, please contact your LC or the beamline manager.

76

77

(% style="text-decoration: none;" %)

78

== {{id name="11.Dataprocessing-Dataprocessing"/}}Data processing ==

79

80

(% style="text-align: justify;" %)

81

The processing folders contain two folders, 'xdsapp' and 'manual'. 'Manual' contains a template for manual processing having all the correct parameters. However, to shorten the processing time and make use of the computational structure, reprocessing your data on the maxwell nodes should be done by using a script to queue the jobs in slurm:

82

83

* a template scripts can be found at /asap3/petra3/gpfs/common/p11/processing_scripts/

84

** (% style="color: rgb(0,0,0);text-decoration: none;" %)xds_Acad_ext_users.sh For (% style="color: rgb(0, 0, 0); text-decoration: none; color: rgb(255, 0, 0)" %)academic external users

85

** xds_Ind_users.sh (% style="color: rgb(0,0,0);" %)For (% style="color: rgb(0, 0, 0); color: rgb(255, 0, 0)" %)industry users

86

** xds_inhouse_users.sh For (% style="color: rgb(255,0,0);" %)in-house users

87

* (% style="color: rgb(0,0,0);" %)differences on the scripts are on the partition used for the processing (i.e. //pscpu// should be used for internal users of Photon Science, //psxcpu// for Academic external users and //com// for industrial users) and the used xds version

88

* (% style="color: rgb(0,0,0);" %)copy the script to the folder where you run the processing

89

* (% style="color: rgb(0,0,0);" %)launch the script by typing sbatch xds(% style="color: rgb(0, 0, 0); color: rgb(255, 0, 0)" %)_(% style="color: rgb(0, 0, 0); color: rgb(0, 0, 0); text-decoration: none; color: rgb(255, 0, 0)" %)name_of_the_script(% style="color: rgb(0, 0, 0); color: rgb(0, 0, 0); text-decoration: none" %).sh (e.g., for academic external users //sbatch xds_Acad_ext_users.sh// and for industrial users //sbatch xds_Ind_users.sh//)

90

* (% style="color: rgb(0,0,0);" %)the script will find a free node for your job to run fast

91

* (% style="color: rgb(0,0,0);" %)the xds-log you get in a file xds-job-~#~##.out.

92

93

(% style="text-align: justify;" %)

94

**Processing Serial Crystallography data** by nxds should be done via a script to queue the jobs in slurm:

95

96

* a template script (nxds.sh) as well as an example of input file (nXDS.INP) can be found at /asap3/gpfs/common/p11/

97

* the partition in the script is defined psx for external users (ps should be used for internal users of Photon Science)

98

* (% style="color: rgb(0,0,0);" %)copy the script and the nXDS.INP to the folder where you run the processing

99

* (% style="color: rgb(0,0,0);" %)the nXDS.INP file needs some editing to fit your data path and data collection parameters (wavelength, detector distance, oscillation...)

100

* (% style="color: rgb(0,0,0);" %)the processing is launch by typing sbatch nxds.sh

101

102

**If manual processing through a terminal or GUI is absolutely necessary:**

103

104

* allocate a node to yourself by typing in terminal: salloc ~-~-node=1 ~-~-partition=psx ~-~-time=xx:xx:xx

105

* ssh to the node allocated to you

106

* load the modules of the needed crystallographic softwares on the node (instructions below)

107

* HOX! terminate the allocation after usage by typing exit twice on your terminal window

108

109

(% style="text-decoration: none;" %)

110

== {{id name="11.Dataprocessing-CrystallographicandScientificSoftwarePackages"/}}Crystallographic and Scientific Software Packages ==

111

112

(% style="text-align: justify;" %)

113

Software packages might be available out-of-the box as system installs or as part from the OS default repository, others are available via module functionality. A description on how to enable/use a particular software package is given on [[confluence>>doc:IS.Software.WebHome||style="text-decoration: none;" shape="rect"]].

114

115

(% style="text-align: justify;" %)

116

Crystallographic software packages are in the [[Photon Science section>>doc:MXW.Photon Science.WebHome||shape="rect"]].

117

118

(% style="text-align: justify;" %)

119

You can store analysis results in scratch_cc (temporary/testing results) or processed (final results).

120

121