Sequential GSAS - Revision history

WikiSysop at 04:08, 2 May 2012

2012-05-02T04:08:26Z

← Older revision		Revision as of 04:08, 2 May 2012
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	* Data sets must be in a proper GSAS format. Use CNVFILE to fix them if needed.		* Data sets must be in a proper GSAS format. Use CNVFILE to fix them if needed.

	* The datasets must have increasing sequential numeric file names and be in the same directory as your initial refinement. File names should be renamed (if necessary) before starting. An example of appropriate names would be:		* The datasets must have increasing sequential numeric file names and be in the '''same directory''' as your initial refinement. File names should be renamed (if necessary) before starting. An example of appropriate names would be:

	file0.raw, file1.raw, file2.raw, ... file11.raw, file12.raw... file100.raw		file0.raw, file1.raw, file2.raw, ... file11.raw, file12.raw... file100.raw
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	* You must be performing a Rietveld fit to the data, it does not work for profile fits (Le Bail, etc)		* You must be performing a Rietveld fit to the data, it does not work for profile fits (Le Bail, etc)


	* On the '''LS Controls''' tab of EXPGUI, change the '''Print Options'''. Select '''Output parameter name, value, and esd to file (1024)'''. This tells GSAS to include these terms in the .EXP file. SEQGSAS works by copying and renaming the previous .EXP for the next refinement, and uses the final terms from one refinement as the starting for the next. Two sets of POWPREF & GENLES are run by SEQGSAS to refine to this data set. It then repeats this process for the next data set; it stops when it has exhausted the sequence of raw file names.		* On the '''LS Controls''' tab of EXPGUI, change the '''Print Options'''. Select '''Output parameter name, value, and esd to file (1024)'''. This tells GSAS to include these terms in the .EXP file. SEQGSAS works by copying and renaming the previous .EXP for the next refinement, and uses the final terms from one refinement as the starting for the next. Two sets of POWPREF & GENLES are run by SEQGSAS to refine to this data set. It then repeats this process for the next data set; it stops when it has exhausted the sequence of raw file names.
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	* When finished, you will find new refinement files in your working directory. Using the example above, they will be named as follows:		* When finished, you will find new refinement files in your working directory. Using the example above, they will be named as follows:
	seq_1.exe, seq_2.exe, seq_3.exe, ... seq_100.exe		seq_1.exe, seq_2.exe, seq_3.exe, ... seq_100.exe

			* Using the file numbering suggested above, notice that ''seq_1.exe'' corresponds with ''file1.fxye'', etc, while the initial ''seq.exe'' corresponds to ''file0.fxye''

	* The results can be viewed as plots (or exported) using '''SEQPLOT'''. This reads refined results from all the individual .PVE files.		* The results can be viewed as plots (or exported) using '''SEQPLOT'''. This reads refined results from all the individual .PVE files.

WikiSysop at 04:04, 2 May 2012

2012-05-02T04:04:46Z

← Older revision		Revision as of 04:04, 2 May 2012
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	Raw data file names such as: stuff_0.gda stuff_1.gda ... stuff_nnn.gda are suitable		Raw data file names such as: stuff_0.gda stuff_1.gda ... stuff_nnn.gda are suitable

	Do you want to process files in reverse order (Y/<N>)? > '''N''' (reverse order is not recommended)		Do you want to process files in reverse order (Y/<N>)? > '''N''' ''(reverse order is not recommended)''

	Enter last file to process (<CR> for all available) > '''CR'''		Enter last file to process (<CR> for all available) > '''CR''' ''(or just hit enter/return)''

	Are you ready to proceed (Y/<N>)? > Y		Are you ready to proceed (Y/<N>)? > Y

WikiSysop at 04:03, 2 May 2012

2012-05-02T04:03:58Z

← Older revision		Revision as of 04:03, 2 May 2012
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	* Data sets must be in a proper GSAS format. Use CNVFILE to fix them if needed.		* Data sets must be in a proper GSAS format. Use CNVFILE to fix them if needed.

	* The datasets must have sequential numeric file names and be in the same directory as your initial refinement. File names should be renamed (if necessary) before starting. An example of appropriate names would be:		* The datasets must have increasing sequential numeric file names and be in the same directory as your initial refinement. File names should be renamed (if necessary) before starting. An example of appropriate names would be:

	file0.raw, file1.raw, file2.raw, ... file11.raw, file12.raw... file100.raw		file0.raw, file1.raw, file2.raw, ... file11.raw, file12.raw... file100.raw
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	* Give your initial (manually performed) refinement a '''''short''''' name like ''seq.exe'', then set up the refinement using the dataset "0.fxye"		* Give your initial (manually performed) refinement a '''''short''''' name like ''seq.exe'', then set up the refinement using the dataset "0.fxye"

			* You must be performing a Rietveld fit to the data, it does not work for profile fits (Le Bail, etc)


	* On the '''LS Controls''' tab of EXPGUI, change the '''Print Options'''. Select '''Output parameter name, value, and esd to file (1024)'''. This tells GSAS to include these terms in the .EXP file. SEQGSAS works by copying and renaming the previous .EXP for the next refinement, and uses the final terms from one refinement as the starting for the next. Two sets of POWPREF & GENLES are run by SEQGSAS to refine to this data set. It then repeats this process for the next data set; it stops when it has exhausted the sequence of raw file names.		* On the '''LS Controls''' tab of EXPGUI, change the '''Print Options'''. Select '''Output parameter name, value, and esd to file (1024)'''. This tells GSAS to include these terms in the .EXP file. SEQGSAS works by copying and renaming the previous .EXP for the next refinement, and uses the final terms from one refinement as the starting for the next. Two sets of POWPREF & GENLES are run by SEQGSAS to refine to this data set. It then repeats this process for the next data set; it stops when it has exhausted the sequence of raw file names.
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	Raw data file names such as: stuff_0.gda stuff_1.gda ... stuff_nnn.gda are suitable		Raw data file names such as: stuff_0.gda stuff_1.gda ... stuff_nnn.gda are suitable

	Do you want to process files in reverse order (Y/<N>)? > '''N'''		Do you want to process files in reverse order (Y/<N>)? > '''N''' (reverse order is not recommended)

	Enter last file to process (<CR> for all available) > '''CR'''		Enter last file to process (<CR> for all available) > '''CR'''

WikiSysop at 01:58, 11 July 2011

2011-07-11T01:58:50Z

← Older revision		Revision as of 01:58, 11 July 2011
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	* The results can be viewed as plots (or exported) using '''SEQPLOT'''. This reads refined results from all the individual .PVE files.		* The results can be viewed as plots (or exported) using '''SEQPLOT'''. This reads refined results from all the individual .PVE files.

	* Follow '''SEQPLOT''' instructions (example below)		* Follow '''SEQPLOT''' instructions (example below). Note that SEQPLOT will read 1000 PVE files; limited to 200 parameters''
	''Note: SEQPLOT will read 1000 PVE files; limited to 200 parameters''
	\|-----------------------------------------\|		\|-----------------------------------------\|
	\| Program SEQPLOT \|		\| Program SEQPLOT \|

WikiSysop at 01:58, 11 July 2011

2011-07-11T01:58:15Z

← Older revision		Revision as of 01:58, 11 July 2011
Line 61:		Line 61:
	* The results can be viewed as plots (or exported) using '''SEQPLOT'''. This reads refined results from all the individual .PVE files.		* The results can be viewed as plots (or exported) using '''SEQPLOT'''. This reads refined results from all the individual .PVE files.

	* Follow '''SEQPLOT'''instructions (example below) ''Note: SEQPLOT will read 1000 PVE files; limited to 200 parameters''		* Follow '''SEQPLOT''' instructions (example below)
			''Note: SEQPLOT will read 1000 PVE files; limited to 200 parameters''
	\|-----------------------------------------\|		\|-----------------------------------------\|
	\| Program SEQPLOT \|		\| Program SEQPLOT \|

WikiSysop at 01:57, 11 July 2011

2011-07-11T01:57:56Z

← Older revision		Revision as of 01:57, 11 July 2011
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	Enter command (<?>,A,L,N,P,R,S,U,X) >		Enter command (<?>,A,L,N,P,R,S,U,X) >

	* "ASCII output" will output an ascii file with a table of all parameters (limit 200) found with esds for all the runs processed suitable for input to some other graphics program (e.g. Excel)~~. The plots now show error bars (1 sigma) for all values~~.		* "ASCII output" will output an ascii file with a table of all parameters (limit 200) found with esds for all the runs processed suitable for input to some other graphics program (e.g. Excel).

WikiSysop at 01:57, 11 July 2011

2011-07-11T01:57:25Z

← Older revision		Revision as of 01:57, 11 July 2011
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	===Sequential GSAS Hints===		===Sequential GSAS Hints===

	* Data sets must be in a proper GSAS format.		* Data sets must be in a proper GSAS format. Use CNVFILE to fix them if needed.

	* The datasets must have sequential numeric file names and be in the same directory as your initial refinement. File names should be renamed (if necessary) before starting. An example of appropriate names would be:		* The datasets must have sequential numeric file names and be in the same directory as your initial refinement. File names should be renamed (if necessary) before starting. An example of appropriate names would be:
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	* Launch '''SEQGSAS''': the program is command line only, but can be accessed from the EXPGUI interface, look in the '''CALC''' menu for '''SEQGSAS''' (and later '''SEQPLOT''').		* Launch '''SEQGSAS''': the program is command line only, but can be accessed from the EXPGUI interface, look in the '''CALC''' menu for '''SEQGSAS''' (and later '''SEQPLOT''').

	* Follow instructions (example below)		* Follow '''SEQGSAS''' instructions (example below)
	\|-----------------------------------------\|		\|-----------------------------------------\|
	\| Program SEQGSAS \|		\| Program SEQGSAS \|
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	seq_1.exe, seq_2.exe, seq_3.exe, ... seq_100.exe		seq_1.exe, seq_2.exe, seq_3.exe, ... seq_100.exe

	* The results can be viewed (or exported) using '''SEQPLOT'''. This reads refined results from all the individual .PVE files.		* The results can be viewed as plots (or exported) using '''SEQPLOT'''. This reads refined results from all the individual .PVE files.

	* Follow instructions (example below) ''Note: SEQPLOT will read 1000 PVE files; limited to 200 parameters''

	~~- Note there is an option to refine "live" data....~~



	~~- SEQPLOT, plot or export to csv file...~~








			* Follow '''SEQPLOT'''instructions (example below) ''Note: SEQPLOT will read 1000 PVE files; limited to 200 parameters''
			\|-----------------------------------------\|
			\| Program SEQPLOT \|
			\| Plot results from SeqGSAS runs \|
			\|-----------------------------------------\|

			Graphics screen option:
			A X-window display
			B Persistent X-window display
			C Tektronix 4100 terminal
			Z No screen graphics; only hardcopy
			Enter graphic screen option (<?>,A,B,C,Z) >'''A'''

			Do you want to save graphics output (Y,<N>)? >'''N'''

			SEQPLOT Commands:
			A - ASCII output of parameter tables
			L - List parameter names
			N - Step to next unique parameter
			P - Plot selected parameter
			R - Replace run no. with different values
			S - Select parameter to plot
			U - Update parameters
			X - Exit from PLTPVE
			Enter command (<?>,A,L,N,P,R,S,U,X) >

			* "ASCII output" will output an ascii file with a table of all parameters (limit 200) found with esds for all the runs processed suitable for input to some other graphics program (e.g. Excel). The plots now show error bars (1 sigma) for all values.


	1. SeqPLOT has been enhanced. It now can accept alternative values for the X-axis (i.e. temperatures) and a new X-axis label. It will output an ascii file with a table of all parameters (limit 200) found with esds for all the runs processed suitable for input to some other graphics program (e.g. Excel). The plots now show error bars (1 sigma) for all values.		===Other Notes===

			* SEQGSAS will read raw data files until it runs out and then ask if "there are more". This is to allow SEQGSAS to run in a live data acquisition pipeline where one does Rietveld refinement on data as it is produced in an experiment varying temperature.

	1. Enhancements of SEQGSAS & SEQPLOT: SEQGSAS now will read raw data files until it runs out and then ask if "there are more". This is to allow SEQGSAS to run in a live data acquisition pipeline where one does Rietveld refinement on data as it is produced in an experiment varying temperature. SEQPLOT now has an "update" mode where new PVE files are read on demand ("U" option). GENLES has been modified so that profile R values (Rp & Rpw) are put in the PVE file and the lattice parameters (a, b, c, etc.) with esds are also put in this file when varied. ASCII table output tweaked a bit to give 6 sig(?) figures; used to be 4. Raw data file names still must be in numerical sequence but no longer require any leading characters (although this is a good idea anyway) before the number (e.g. 25.dat, 26.dat, etc. is OK). Please note that SEQGSAS does not work for raw data sets that are not in "proper" GSAS format. Use CNVFILE to fix them if needed.		* SEQPLOT now has an "update" mode where new PVE files are read on demand ("U" option).

WikiSysop at 01:52, 11 July 2011

2011-07-11T01:52:20Z

← Older revision		Revision as of 01:52, 11 July 2011
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	* Give your initial (manually performed) refinement a '''''short''''' name like ''seq.exe'', then set up the refinement using the dataset "0.fxye"		* Give your initial (manually performed) refinement a '''''short''''' name like ''seq.exe'', then set up the refinement using the dataset "0.fxye"

	* On the '''LS Controls''' tab of EXPGUI, change the '''Print Options'''. Select '''Output parameter name, value, and esd to file (1024)'''. This tells GSAS to include these terms in the .EXP file. ~~SeqGSAS~~ works by copying and renaming the previous .EXP for the next refinement, and uses the final terms from one refinement as the starting for the next. Two sets of POWPREF & GENLES are run by ~~SeqGSAS~~ to refine to this data set. It then repeats this process for the next data set; it stops when it has exhausted the sequence of raw file names.		* On the '''LS Controls''' tab of EXPGUI, change the '''Print Options'''. Select '''Output parameter name, value, and esd to file (1024)'''. This tells GSAS to include these terms in the .EXP file. SEQGSAS works by copying and renaming the previous .EXP for the next refinement, and uses the final terms from one refinement as the starting for the next. Two sets of POWPREF & GENLES are run by SEQGSAS to refine to this data set. It then repeats this process for the next data set; it stops when it has exhausted the sequence of raw file names.

	* Complete your initial (manually performed) refinement as normal. Once "done", turn on (i.e. EXPGUI tick boxes) ONLY the parameter flag(s) you wish to refine sequentially in the subsequent data sets (e.g. lattice, atom coordinates, etc...)		* Complete your initial (manually performed) refinement as normal. Once "done", turn on (i.e. EXPGUI tick boxes) ONLY the parameter flag(s) you wish to refine sequentially in the subsequent data sets (e.g. lattice, atom coordinates, etc...)
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	* With all of the above complete, perform one final '''GENLES'''.		* With all of the above complete, perform one final '''GENLES'''.

	* Launch '''~~seqgsas~~''': the program is command line only, but can be accessed from the EXPGUI interface, look in the '''CALC''' menu for '''~~seqgsas~~''' (and later '''~~seqplot~~''').		* Launch '''SEQGSAS''': the program is command line only, but can be accessed from the EXPGUI interface, look in the '''CALC''' menu for '''SEQGSAS''' (and later '''SEQPLOT''').

	* Follow instructions (example below)		* Follow instructions (example below)
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	seq_1.exe, seq_2.exe, seq_3.exe, ... seq_100.exe		seq_1.exe, seq_2.exe, seq_3.exe, ... seq_100.exe

	The results can be viewed (or exported) using '''SEQPLOT'''		* The results can be viewed (or exported) using '''SEQPLOT'''. This reads refined results from all the individual .PVE files.




			* Follow instructions (example below) ''Note: SEQPLOT will read 1000 PVE files; limited to 200 parameters''

			- Note there is an option to refine "live" data....

	~~- SEQPLOT will read 1000 PVE files; limited to 200 parameters.~~

	~~- Note there is an option to refine "live" data....~~

	~~- makes .pve files...~~

	- SEQPLOT, plot or export to csv file...		- SEQPLOT, plot or export to csv file...

WikiSysop at 01:49, 11 July 2011

2011-07-11T01:49:32Z

← Older revision		Revision as of 01:49, 11 July 2011
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	* Follow instructions (example below)		* Follow instructions (example below)


	\|-----------------------------------------\|		\|-----------------------------------------\|
	\| Program SEQGSAS \|		\| Program SEQGSAS \|

WikiSysop at 01:49, 11 July 2011

2011-07-11T01:49:19Z

← Older revision		Revision as of 01:49, 11 July 2011
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	No more raw data files		No more raw data files
	Do you expect more by now (Y/<N>)? > N		Do you expect more by now (Y/<N>)? > N

			* When finished, you will find new refinement files in your working directory. Using the example above, they will be named as follows:
			seq_1.exe, seq_2.exe, seq_3.exe, ... seq_100.exe

			The results can be viewed (or exported) using '''SEQPLOT'''