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Tutorials and Examples

CRYSTALS Single Crystal Suite

Ways of backing up the state of a Refinement in Crystals

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[Tutorials page] | [Crystals Tutorial page]
[To: Multiple UNDO in Crystals - restoring old structure models in Crystals]

in the CRYSTALS.SRT file? This 'exports' lists5,12 and 16 every time you
close crystals down. They are all you need to use to get going agian from
that point.


	You can re-name the CAMERON.L5I files created every time you run
CAMERON to something more meaningful, then just issue #USE 'file.ext' to
suck the atoms back into CRYSTALS if all goes wrong later


You can type #PUNCH 5 (or 12 or 16) at any time, and the current LIST 5
(or 12 or 16) are appended to the current BETACRYS.PCH file. 


you can type 
	Whenever you want to keep a copy of the current atoms in the .DSC
file. "retained' lists are not deleted during a #PURGE. To get back to
this, you just issue 
reset 5 xx    where xx is the version number you want to reset to. 


you can issue
#PURGE abc

where 'abc' is a 3 letter file extension. CRYSTALS creates a file
BETACRYS.ABC which is a copy of the active and retained lists in the .DSC
file at that moment. Just move the BETACRYS.ABC file to anoper directory,
rename it CRFILEV2.DSC, and you are away again. 

Look in the NKET directory in WINCRYS. There is a file NKET.QCK. With a
bit of modification, it can be made to re-create the .DSC file from
scratch every time you start a structure, but by so doing you loose the
flexibility of an adative data-base. However, you have to learn how to use
the database. I've attached a modified NKET file, with the #SET EXPORT ON 
built into it rather than ask you to modify the CRYSTALS.SRT file.

# If you always use this file when you re-start CRYSTALS, you will
# always find yourself importing the results from the last complete
# job, even if you delete the .DSC file. You must keep the
# NKET.REF file

#set export on
CELL 7.5330  7.5336 15.7802
CONTENT C 32 H 32 N 4 O 16
DATA 1.5418 FSQ
FORMAT (3F4.0, 2F8.2 )
#LIST      5
READ NATOM =     13
ATOM C       1 X=0.819200   0.697300   0.118000
ATOM C       2 X=0.502300   0.661800   0.030100
ATOM C       3 X=0.809300   0.322200   0.053100
ATOM C       4 X=0.739400   0.046200   0.091800
ATOM C       5 X=0.936400   0.463600   0.025800
ATOM C       6 X=1.059800   0.461400   0.171800
ATOM C       7 X=0.836400   0.629600   0.033900
ATOM C       8 X=0.634800   0.560100   0.004300
ATOM C       9 X=1.106300   0.435500   0.091400
ATOM C      10 X=1.180100   0.263500   0.070100
ATOM C      11 X=1.048600   0.109000   0.096000
ATOM C      12 X=0.857800   0.160100   0.077100
ATOM C      13 X=0.630000   0.381500   0.040500
#use export.dat

[To: Multiple UNDO in Crystals - restoring old structure models in Crystals]
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