Re: [ccp4bb] decrease of background with distance?

2009-11-23 Thread James Holton
Spots don't fall off with the inverse square law. It is a very easy experiment to do. Just take exposures at several distances and scale the data together, noting the correction for air absorption. A good reference for the underlying theory is Chapter 6 of M. M. Woolfson's book (1997). But

Re: [ccp4bb] units of the B factor

2009-11-23 Thread Artem Evdokimov
Hi, There's no real conflict at all here, and I am surprised at the amount of time spent on this subject :) I hope that people *do* mention which units they refer to and that they *don't* name new units without reasonable justification. If I encounter a situation where a number that is relevant t

Re: [ccp4bb] decrease of background with distance?

2009-11-23 Thread Edward A. Berry
That could depend where the beam is focused- if focused on the crystal then it diverges from that point, like the bulk of the scattered x-rays that give rise to background. If focused on the detector, it could actually be convergent over that distance while the scattering is divergent. Also on th

Re: [ccp4bb] decrease of background with distance?

2009-11-23 Thread James Stroud
I mean I'm not assuming an ideal beam. On Nov 23, 2009, at 2:54 PM, Richard Gillilan wrote: It seems to be widely known and observed that diffuse background scattering decreases more rapidly with increasing detector-to-sample distance than Bragg reflections. For example, Jim Pflugrath, in hi

Re: [ccp4bb] decrease of background with distance?

2009-11-23 Thread James Stroud
The flux from the spots fall off as the square as well. Assuming that flux at the detector is linear with respect to measured intensity, I'm not sure where the benefit would be. I'm also assuming an ideal beam and ignoring other sources of noise. James On Nov 23, 2009, at 2:54 PM, Richar

[ccp4bb] Postdoctoral position in Brisbane, Australia

2009-11-23 Thread Bostjan Kobe
POSTDOCTORAL POSITION IN MACROMOLECULAR CRYSTALLOGRAPHY, UNIVERSITY OF QUEENSLAND, BRISBANE, AUSTRALIA Applications are invited for two macromolecular crystallography post-doctoral positions in the laboratory of Prof Bostjan Kobe at the School of Chemistry and Molecular Biosciences (SCMB) and the

[ccp4bb] decrease of background with distance?

2009-11-23 Thread Richard Gillilan
It seems to be widely known and observed that diffuse background scattering decreases more rapidly with increasing detector-to-sample distance than Bragg reflections. For example, Jim Pflugrath, in his 1999 paper (Acta Cryst 1999 D55 1718-1725) says "Since the X-ray background falls off as

[ccp4bb] BCA Winter Meeting - reminder

2009-11-23 Thread Cooper, Jon (Medsch Royal Free/Medicine)
The BCA Biological Structures Group winter meeting will be held on Friday 18th December 2009 at the Royal Free Hospital in north London, starting at 11.00 am. The theme of the meeting is 'Pathological Proteins' - the aim is to encompass structural studies of proteins involved in a range of disease

Re: [ccp4bb] units of the B factor

2009-11-23 Thread Ian Tickle
Sorry I'm not clear exactly what your question is, but it seems to me that my paper will actually need fewer words than yours, since I can leave out all occurrences of 'radian' and 'steradian' with no loss of meaning! This quantity you're talking about presumably has a name (otherwise how are we g

Re: [ccp4bb] units of the B factor - resolved?

2009-11-23 Thread Lijun Liu
James, I could not help typing something! Consider a circle of radius R, its circumstance L is then 2*Pi*R. Both R and L have the same unit, the 2*Pi angle is unitless. SI defines the unit of angle to be Ran just because this unitless number is different because it is obtained by the length of a

Re: [ccp4bb] units of the B factor

2009-11-23 Thread marc . schiltz
Quoting James Holton : Now the coefficients of a Taylor polynomial are themselves values of the derivatives of the function being approximated. Each time you take a derivative of "f(x)", you divide by the units (and therefore dimensions) of "x". So, Pete's coefficients below: 1, -1/6, and 1/12

Re: [ccp4bb] units of the B factor

2009-11-23 Thread Douglas Theobald
I agree that the official SI documentation has priority, but as I read it there is no discrepancy between it and Wikipedia. The official SI position (and that of NIST and IUPAC) is that the radian is a dimensionless unit (i.e., a unit of dimension 1). Quoting at length from the SI brochure: "

Re: [ccp4bb] units of the B factor - resolved?

2009-11-23 Thread James Holton
I would like to apologize to everyone for creating such a busy thread (an what could perhaps be construed as an occasionally belligerent tone), but I really do want to know the right answer to this! I am trying to model radiation damage from first principles, and in such models you cannot have

Re: [ccp4bb] units of the B factor

2009-11-23 Thread marc . schiltz
I would believe that the official SI documentation has precedence over Wikipedia. In the SI brochure it is made quite clear that Radian is just another symbol for the number one and that it may or may no be used, as is convenient. Therefore, stating alpha = 15 (without anything else) is per

Re: [ccp4bb] units of the B factor

2009-11-23 Thread marc . schiltz
Not at all ! If I want to compute the sinus of 15 degrees, using the series expansion, I write X = 15 degrees = 15 * pi/180 = 0.2618 because, 1 degree is just a symbol for the unitless, dimensionless number pi/180. I plug this X into the series expansion and get the right result. Marc

Re: [ccp4bb] units of the B factor

2009-11-23 Thread marc . schiltz
James, I don't think that you are re-phrasing me correctly. At least I can not understand how your statement relates to mine. You simply have to tell us whether a value of 27.34 read from the last column of a PDB file means : (1) B = 27.34 Å^2 , as I (and hopefully some others) think, or

Re: [ccp4bb] units of the B factor

2009-11-23 Thread Scott Pegan
Nice Scott On Mon, Nov 23, 2009 at 1:07 PM, Ed Pozharski wrote: > Ian, > > On Mon, 2009-11-23 at 17:34 +, Ian Tickle wrote: > > Ed, > > > > > For instance, if angles are measured in degrees and x<<1 > > > sin x ~ pi * x / 180 > > > sin x ~ x > > > > Your equations cannot simultaneously be tr

Re: [ccp4bb] units of the B factor

2009-11-23 Thread Ed Pozharski
Ian, On Mon, 2009-11-23 at 17:34 +, Ian Tickle wrote: > Ed, > > > For instance, if angles are measured in degrees and x<<1 > > sin x ~ pi * x / 180 > > sin x ~ x > > Your equations cannot simultaneously be true & in fact the 1st one is > obviously wrong, the 2nd is right. In the 1st case I

Re: [ccp4bb] units of the B factor

2009-11-23 Thread Frank von Delft
That's still only by convention. Which was the point of this thread to begin with: let's settle on a convention. I'm surprised this is contentious. phx. Ian Tickle wrote: No, just like this: 'solid angle = 1.234' (or whatever its value is). Since the conversion unit 'steradian' = 1 (i.e.

Re: [ccp4bb] units of the B factor

2009-11-23 Thread James Holton
Dale's assertion that the exponent has units of radians comes from Euler's formula: exp(i*x) = cos(x) + i*sin(x) which does indeed require that "x" has units of radian, or whatever it is you feed your sin() functions. However, not every exponential has an "i" in it, and the general complex-n

Re: [ccp4bb] units of the B factor

2009-11-23 Thread Ian Tickle
No, just like this: 'solid angle = 1.234' (or whatever its value is). Since the conversion unit 'steradian' = 1 (i.e. the dimensionless pure number 1) identically, 'a solid angle of 1.234 steradians' is identical to 'a solid angle of 1.234': the unit 'steradian' is redundant. Cheers -- Ian > --

Re: [ccp4bb] units of the B factor

2009-11-23 Thread James Holton
So... how do you measure or report a solid angle without invoking the steradian? sterdegrees? Ian Tickle wrote: James, I think you misunderstood, no-one is suggesting that we can do without the degree (minute, second, grad, ...), since these conversion units have considerable practical value.

Re: [ccp4bb] units of the B factor

2009-11-23 Thread Douglas Theobald
Argument from authority, from the omniscient Wikipedia: http://en.wikipedia.org/wiki/Radian "Although the radian is a unit of measure, it is a dimensionless quantity." "The radian is a unit of plane angle, equal to 180/pi (or 360/(2 pi)) degrees, or about 57.2958 degrees, It is the standard

Re: [ccp4bb] units of the B factor

2009-11-23 Thread Ian Tickle
James, I think you misunderstood, no-one is suggesting that we can do without the degree (minute, second, grad, ...), since these conversion units have considerable practical value. Only the radian (and steradian) are technically redundant, and as Marc suggested we would probably be better off wit

Re: [ccp4bb] units of the B factor

2009-11-23 Thread mb1pja
how does the equation cos(x)= (exp(ix) + exp(-ix))/2 and the sine equivalent fit into this? Clearly exponentials are not restricted to angles ... indicating that x (and by implication angles) have no dimensions. Marc Schiltz's previously cited Taylor expansion demonstrates this even bett

Re: [ccp4bb] units of the B factor

2009-11-23 Thread Ian Tickle
Ed, > For instance, if angles are measured in degrees and x<<1 > sin x ~ pi * x / 180 > sin x ~ x Your equations cannot simultaneously be true & in fact the 1st one is obviously wrong, the 2nd is right. In the 1st case I think you meant (substituting 'x*deg' for 'x' in your correct 2nd equation)

Re: [ccp4bb] units of the B factor

2009-11-23 Thread James Holton
Marc SCHILTZ wrote: Hi James I must confess that I do not understand your point. If you read a value from the last column of a PDB file, say 27.34, then this really means : B = 27.34 Å^2 for this atom. And, since B=8*pi^2*U, it also means that this atom's mean square atomic displacement i

Re: [ccp4bb] units of the B factor

2009-11-23 Thread Clemens Grimm
Zitat von marc.schi...@epfl.ch: Dale Tronrud wrote: While it is true that angles are defined by ratios which result in their values being independent of the units those lengths were measured, common sense says that a number is an insufficient description of an angle. If I tell you I measure

[ccp4bb] coot-0.5.2-osx-universal.dmg.gz problem

2009-11-23 Thread mesters
Did anyone else encounter problems with the coot-0.5.2-osx-universal.dmg.gz file. Once unpacked, the installation starts as normal; after accepting the license and selecting the target volume it does not continue but reports "Can not continue. No software available to install"? This is normall

[ccp4bb] Post-doctoral positions (x2) in Protein Crystallography

2009-11-23 Thread Simon Phillips
Post-doctoral positions (x2) in Protein Crystallography Research Complex at Harwell (RCaH) We have two postdoctoral positions available for protein crystallographers at the Research Complex at Harwell (RCaH), a new laboratory currently nearing completion adjacent to the UK Diamond synchrotron.

Re: [ccp4bb] units of the B factor

2009-11-23 Thread marc . schiltz
Dale Tronrud wrote: While it is true that angles are defined by ratios which result in their values being independent of the units those lengths were measured, common sense says that a number is an insufficient description of an angle. If I tell you I measured an angle and its value is "1.5"

Re: [ccp4bb] units of the B factor

2009-11-23 Thread James Holton
Just because something is dimensionless does not mean it is unit-less. The radian and the degree are very good examples of this. Remember, the word "unit" means "one", and it is the quantity of something that we give the value "1.0". Things can only be measured relative to something else, an

[ccp4bb] Proteopedia and IPod Touch

2009-11-23 Thread Vellieux Frederic
Dear ccp4bb, I learned that there is a prize for the best page made on the Wikipedia-style encyclopedia of biological macromolecular structures Proteopedia ( http://www.proteopedia.org ). For pages made before Dec 31 this year. The prize is a 32Gbyte IPod Touch. What I have done myself (not b

Re: [ccp4bb] units of the B factor

2009-11-23 Thread Ed Pozharski
On Sun, 2009-11-22 at 23:33 -0800, Dale Tronrud wrote: > I could be describing my angle as > 1.5 radians, 1.5 degrees, or 1.5 cycles (or 1.5 of the mysterious > "grad" on my calculator). I thought that use of degrees is based on dividing a circle into 360 parts - roughly one per day (then in geo

[ccp4bb] How to compile a small fortran program which uses some CCP$ modules in fortran

2009-11-23 Thread Narayanan Ramasubbu
Hi: I have an old fortran code that I used on an SGI Irix system. i would like to use it on a linux (Ubuntu). How to compile this code which uses some ccp4 libraries? What is the command for this? Thanks Subbu

Re: [ccp4bb] units of the B factor

2009-11-23 Thread Marc SCHILTZ
James Holton wrote: No No No! This is not what I meant at all! I am not suggesting the creation of a new unit, but rather that we name a unit that is already in widespread use. This unit is A^2/(8*pi^2) which has dimensions of length^2 and it IS the unit of B factor. That is, every PDB file

Re: [ccp4bb] units of the B factor

2009-11-23 Thread Marc SCHILTZ
This is absolutely correct. Radian is in fact just another symbol for 1. Thus : 1 rad = 1 From the official SI documentation (http://www.bipm.org/en/si/si_brochure)(section 2.2 - table 3) : "The radian and steradian are special names for the number one that may be used to convey information abo