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merge in series-6_1 to release-6_1_3

bug 3980, do not reset IOBS2 if already have had a bin with zero or -ve mean intensity, plus, restrict the range on the second wilson plot as for the first

merge in 6.1.1 to 6.1.2 changes from the series-6_1 branch

bug 6032, add extra spaces in moments printout to avoid numbers running together

Uninitialised variables spotted by valgrind.

Increased the input line limit to 750 as it starts to happen that
400 is to small.

Updated table formatting to accommodate values > 100

Allow user to increase number of bins (max 100) as well as decrease (Bug 2605).

Summary tags were being written to output before the applet tags for the
cumulative distribution table were closed.

Updated truncate from Ian Tickle. Bugzilla # 1991

Updated truncate from Ian Tickle. Bugzilla # 1991

correct obvious error

correct obvious error

change float loop variable to integer

change float loop variable to integer

Fix to truncate.f to allow wilson plot to be displayed correctly using Jloggraph

Fix to truncate.f to output the Jloggraph wilson plot correctly.

Bug fix from EJD for truncate analysis on Fs.
Two other changes from her commented out, because they
make the cumulative intensity plots look odd.

update licence banners

Minor correction to axis labels

Enhancements to TRUNCATE.

Adjustment of Wilson plot resolution range to avoid negative reflections. Improved flagging of certain items in output.

For further details see Bugzilla #1171.

Following suggestion of Ian Tickle, describe moments as moments of E
which is more correct

Peter Zwart points out a typo

bloody OSF1 needs space in empty string

allow DNAOUT as well as DNA

merge changes from Auto branch into trunk

Trap array index being set to zero in subroutine LSQ

Changed the XML output statements to use ilist instead of list.

Added output of information pertaining to the anisotropic falloff of the
intensity and the unit cell information, like the solvent content.

Repaired the XML output from TRUNCATE so that all of the data are available to
the Output object. Generally this involved making list names unique withing a
table.

Added the changes which I think are needed to get the marked-up output from
TRUNCATE. This needs to be integrated with the Scheduler next - watch
out for Truncate.py...

add new licence banners

changes from Clemens

remove PROGRAM TRUNCATE and initialise common block elements in BLOCK DATA

Changes from EJD:
1. Print the expected B factor in the title of the loggraph,
2. Put the second moment as the first plot, as it is the most informative.

PRE: reimplement a fix in the anisotropic analysis that seems to have got
lost somewhere.

Added trap to check that HKLIN is not multirecord (batch MTZ file), plus
trap in s/r LSQ (if all sigmas are zero).

END test moved to after capitalization

handling of crystal level

EJD - mostly more twining warnings...

Paul Emsley: minor change to column labels on cumulative intensity graph.

Minor fix from Paul Emsley: in table of acentric moments, increase number
of decimal places to avoid appearance of "quantised" values in graph.

Minor fix from Paul Emsley: in table of acentric moments, increase number
of decimal places to avoid appearance of "quantised" values in graph.

CV- changes to some write statements

CV - some write changes

MDW: make error message useful

too many characters in line (CV)

Truncate modified to copy FreeRFlag to HKLOUT if its present. also some
unused variables scraped - from IanT

1.339 changed to 1.329 on request from EJD

4890 consistent with 3392

ejd: changes to cell content estimates...

Issue a more severe warning if cell dimensions permit twinning.

pname, dname should be *64 not *20 now

MDW: correct scaling of intensities when Fs input
EJD: changes from EJD

EJD - don't print table of moments if there is no data in it.

Removed extraneous commas in write statements, for compilation under AIX.

Compress output line for VMS

error bounds being exceeded - ejd

EJD: fix to prevent overflow when squaring F's to get I's.

Activated harvesting by removing cEBI and added NOHARVEST keyword.
Put in a few more LOGOUT traps associated with previous change.
Changed some of the ccp4h calls.

ejd changed truncate to take structure factors

from ejd Small addition to twinning test in truncate

EJD: a few changes to warn about twinning.

Summary_begin and summary_end comment lines are written into log files and the text in between are high-lighted in colour.

Included code to check data  for anisotropy and to warn user if data is anisotropic.
f

Added SCALE command to specify an explicit scale to override the scale from Wilson plot.

Inserted code to add html tags into log files using Kevin's library

small correction to sfread2 call

Added mean(F/sd) to FALLOFF analysis

EJD: added extra loggraph tables of (a)centric moments of <I**k>/<I>**k etc

Remove angle brackets so logfile can be viewed in browser

Tidying FALLOFF output.

Standardised resolution label for loggraph

Harvesting changes: uses CCP4_VERSION(Hversion), and QNAN(ValueNotDet)
replaced by call in harvest lib.

Fix to make sure all 'x' values are initialised in spline function.

Harvesting stuff: uncomment cEBI for full effects.
New column types for I+/- and F+/-

Change to reduce table header to less than 132 characters.

File PLOT only written if explicitly requested in FALL keyword.

MDW: incorporated FALLOFF program from Yorgo Modis. New routines
     FALLOFF,PLOTB,PTHICK,TRICART plus changes to main and KEYIN.
     Produces extra PLOT file.

Small EJD bug fixes. Spelling mistake and coarse sampleing...

Some diagnostics associated with last change.

SIG array was not initialised causing a problem with one user at dl!
help from EJD.

miss decloration of CCPRCS and put in end keyword

Changes made to KYCELL from int values to logical due to g77 complaints

pre: changes made to avoid the resolution cut problem

Div. by zero avoided, plus SFREAD altered.

PRE: A small change in truncate to trap negative mean intensities (ie no
data)

TRUNCATE modified so that it uses atomsf.lib rather than internal table. The
values have consequently changed.

acr : corrected some compatability problems
awa : added in some user bug fixes via Eleanor Dodson

ANOMALOUS OFF now working correctly. Also, Fmean was not being output for
centric reflections with anomalous data. Calculation of regression curve
was in error because of typo.

EJD: fix bug with input cell
MDW: check on NaNs for max/min F and sys. abs.
     needed initialisation when automatically calculating no. of bins

changed input labels from I- to I(-) etc.
corrected MNF handling

1. Fixed incorrect column referencing on first pass through data.
2. Fmean is now calculated from I+ and I- if present, and IW is not
   used at all.
3. sigF was out by a factor of sqrt(2)

Re-instate format change from 1.24

Change write statements to avoid vms warnings.

Intensities now output along with F+ and F-. WILSON card and SETANOMDIFF
removed.

Prog. may terminate with floating div. by zero - fixed.
Format changed for xloggraph output - Laurent Maveyraud

write statements changed so Hol. characters do not go over a line.

Minor cosmetics.

EJD: MTZ columns were potentially scrambled for data not from agrovata
containing anomalous data.

[The compulsory columns are only IMEAN ans SIGIMEAN, and any selection
  of IW+ IW- I+ I- plus other terms..
  However the code assumed all these columns were present and introduced errors
  if they were not.]

unused vars

see MTZLIB.

Add/change history info writing for a bunch of programs.  Mostly call the
new LWHSTL.  Several previously called incorrectly LWHIST with scalar
instead of character array.

version pulled straight from york

.

EJD error message written to i/p

.

/cell/ confused alliant

insufficient DATA items

EJD: bins expanded to 60

format errors

PRE changes for max. batches

LMB output changes

fix harmless type declaration

block data hint to linker

changes from WR, particularly to avoid verbatim Numerical Recipes code

from WR.  changes to interpolation, bin width, number of bins etc. (see doc)

*** empty log message ***

From LMB: Eleanor's bug fix to Truncate, initialize EOSUM
	Also remove blank line at end which blows the Alliant compiler

*** empty log message ***

initialise for rbfro1

change ccpvrs to ccprcs

block data job apparently only half done

fetched from york and sanitised -- istpf doesn't show up anything serious

prior to proper attempt at version control

Roughly correposnds to first `official' release of MTZ version for un*x
and VMS around 14--15/5/92.

Initial revision