From pkwi at fysik.dtu.dk  Wed Oct  3 11:49:21 2018
From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=)
Date: Wed, 3 Oct 2018 09:49:21 +0000
Subject: [mcstas-users] Debye-Waller factor
In-Reply-To: <1538313553.534361282@f177.i.mail.ru>
References: <1538313553.534361282@f177.i.mail.ru>
Message-ID: <0A1503D1-C1AA-4D02-A4DF-7F383C958570@fysik.dtu.dk>

Dear Dimitri,


On 30 Sep 2018, at 15.19, ???? ?????? <shapirod at mail.ru<mailto:shapirod at mail.ru>> wrote:

I have a question concerning Debye-Waller factor in the component PowderN. What should I substitude here?
In manual it's written that DW factor is exp(-2W). Is this W the same as thermal parameter B, which is connected with root-mean square diversion from equilibrium of atoms <u^2>?

Yes, it is my understanding that this is the case.

How should I take into account dependence of DW on scattering vector q (i.e. on scattering angle)?

I had a look in our distributed datafiles of which none currently has an explicit column defined for DW, my understanding is therefore that this factor is typically included in the |F^2| column.

If you believe this is not the case in the datafile you are using, you could try to experiment with adding a DW column in the datafile and either this in the header:

#column_DW 16
(16 of course needs replacement with whatever column number you have)

or using the format specifier, i.e.

format={j,d,F2,DW,delta_d_d/d,1/2d,q,F,Strain}

where all of the above numbers in the curly brackets refer to column indices in your file.



Best and hope this helps,

Peter Willendrup

Peter Kj?r Willendrup
Forskningsingeni?r, Speciakonsulent
N?stformand for DTU Fysik LSU



DTU Physics

[cid:image001.gif at 01CCCAF1.5E6331F0]

Technical University of Denmark



[cid:image002.gif at 01CCCAF1.5E6331F0]


Department of Physics
Fysikvej

Building 307

DK-2800 Kongens Lyngby

Direct +45 2125 4612

Mobil +45 2125 4612
Fax +45 4593 2399


pkwi at fysik.dtu.dk<mailto:pkwi at fysik.dtu.dk>

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From alexdigiulio at gmail.com  Wed Oct  3 16:56:01 2018
From: alexdigiulio at gmail.com (Alex Di Giulio)
Date: Wed, 3 Oct 2018 16:56:01 +0200
Subject: [mcstas-users] Opening multiple tables, SIGSEGV.
Message-ID: <5bb4d880.1c69fb81.792ff.9bfa@mx.google.com>

Hello everyone,
I am trying to simulate more ?virtual? beamline in the same run. The setup is trivial, after my sample component there is a Au filter (Filter_gen component) and I want to detect the neutrons at different thickness of this.
I?ve two tables with the multiplier factor per energy that were used in two Filter_gen components:

COMPONENT filter_thin = Filter_gen(
    filename=thin,
    xwidth=0.045,
    yheight=0.045)
WHEN (foil==1) AT (-0.158,-0.048,0.46) RELATIVE Armsample
GROUP Foils

COMPONENT filter_thick = Filter_gen(
    filename=thick,
    xwidth=0.045,
    yheight=0.045)
WHEN (foil==2) AT (-0.158,-0.048,0.46) RELATIVE Armsample
GROUP Foils

I can run the simulation only when there is one filter component (commenting the other), otherwise:

Opening input file 'Au7.res' (Table_Read_Offset)
Opening input file 'Au20.res' (Table_Read_Offset)
# McStas 2.4.1 - Jun. 26, 2017: [pid 18032] Signal 11 detected SIGSEGV (Mem Error)
# Simulation: S44_incSQW (Vesuvio_au.instr)
# Breakpoint: filter_thick (Init) 0.00 % (       0.0/     100.0)
# Date:      Wed Oct 03 16:31:26 2018
# Started:   Wed Oct 03 16:31:10 2018
# Last I/O Error: Not enough space
# McStas 2.4.1 - Jun. 26, 2017: Simulation stop (abort).
Traceback (most recent call last):
  File "C:\\mcstas-2.4.1\\lib\\tools\\Python\\mcrun\\mcrun.py", line 372, in <module>
    main()
  File "C:\\mcstas-2.4.1\\lib\\tools\\Python\\mcrun\\mcrun.py", line 356, in main
    mcstas.run()
  File "C:\mcstas-2.4.1\lib\tools\Python\mcrun\mccode.py", line 208, in run
    return self.runMPI(args, pipe, override_mpi)
  File "C:\mcstas-2.4.1\lib\tools\Python\mcrun\mccode.py", line 227, in runMPI
    return Process(binpath).run(args, pipe=pipe)
  File "C:\mcstas-2.4.1\lib\tools\Python\mcrun\mccode.py", line 80, in run
    raise ProcessException(self.executable, args, retval)
mccode.ProcessException: Got exit status 4294967295 from "Vesuvio_au.exe --ncount 100.0 --dir C:\Users\alexd\Dropbox\Settembre2018\Vesuvio_au_20181003_163103 --format McStas"

This tables are only 300 lines and I have more than 10GB of free ram, so where I have to look at to find the problems? I thought  the overlapping was an issue but after inserting the GROUP command nothing change.

Thank you for your help

Alex
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From pkwi at fysik.dtu.dk  Wed Oct  3 17:06:37 2018
From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=)
Date: Wed, 3 Oct 2018 15:06:37 +0000
Subject: [mcstas-users] Opening multiple tables, SIGSEGV.
In-Reply-To: <5bb4d880.1c69fb81.792ff.9bfa@mx.google.com>
References: <5bb4d880.1c69fb81.792ff.9bfa@mx.google.com>
Message-ID: <1404DFB3-2DAB-4B16-BC98-31A63A153749@fysik.dtu.dk>

Dear Alex,


What you are experiencing could (unfortunately) easily be a platform specific issue, it looks like you are on Windows?

Could you please send a copy of the instrument file and also any extra components, datafiles etc. to allow reproducing the issue?


Best,

Peter Willendrup


Peter Kj?r Willendrup
Forskningsingeni?r, Speciakonsulent
N?stformand for DTU Fysik LSU



DTU Physics

[cid:image001.gif at 01CCCAF1.5E6331F0]

Technical University of Denmark



[cid:image002.gif at 01CCCAF1.5E6331F0]


Department of Physics
Fysikvej

Building 307

DK-2800 Kongens Lyngby

Direct +45 2125 4612

Mobil +45 2125 4612
Fax +45 4593 2399


pkwi at fysik.dtu.dk<mailto:pkwi at fysik.dtu.dk>

On 3 Oct 2018, at 16.56, Alex Di Giulio <alexdigiulio at gmail.com<mailto:alexdigiulio at gmail.com>> wrote:

Hello everyone,
I am trying to simulate more ?virtual? beamline in the same run. The setup is trivial, after my sample component there is a Au filter (Filter_gen component) and I want to detect the neutrons at different thickness of this.
I?ve two tables with the multiplier factor per energy that were used in two Filter_gen components:

COMPONENT filter_thin = Filter_gen(
    filename=thin,
    xwidth=0.045,
    yheight=0.045)
WHEN (foil==1) AT (-0.158,-0.048,0.46) RELATIVE Armsample
GROUP Foils

COMPONENT filter_thick = Filter_gen(
    filename=thick,
    xwidth=0.045,
    yheight=0.045)
WHEN (foil==2) AT (-0.158,-0.048,0.46) RELATIVE Armsample
GROUP Foils

I can run the simulation only when there is one filter component (commenting the other), otherwise:

Opening input file 'Au7.res' (Table_Read_Offset)
Opening input file 'Au20.res' (Table_Read_Offset)
# McStas 2.4.1 - Jun. 26, 2017: [pid 18032] Signal 11 detected SIGSEGV (Mem Error)
# Simulation: S44_incSQW (Vesuvio_au.instr)
# Breakpoint: filter_thick (Init) 0.00 % (       0.0/     100.0)
# Date:      Wed Oct 03 16:31:26 2018
# Started:   Wed Oct 03 16:31:10 2018
# Last I/O Error: Not enough space
# McStas 2.4.1 - Jun. 26, 2017: Simulation stop (abort).
Traceback (most recent call last):
  File "C:\\mcstas-2.4.1\\lib\\tools\\Python\\mcrun\\mcrun.py", line 372, in <module>
    main()
  File "C:\\mcstas-2.4.1\\lib\\tools\\Python\\mcrun\\mcrun.py", line 356, in main
    mcstas.run()
  File "C:\mcstas-2.4.1\lib\tools\Python\mcrun\mccode.py", line 208, in run
    return self.runMPI(args, pipe, override_mpi)
  File "C:\mcstas-2.4.1\lib\tools\Python\mcrun\mccode.py", line 227, in runMPI
    return Process(binpath).run(args, pipe=pipe)
  File "C:\mcstas-2.4.1\lib\tools\Python\mcrun\mccode.py", line 80, in run
    raise ProcessException(self.executable, args, retval)
mccode.ProcessException: Got exit status 4294967295<tel:4294967295> from "Vesuvio_au.exe --ncount 100.0 --dir C:\Users\alexd\Dropbox\Settembre2018\Vesuvio_au_20181003_163103 --format McStas"

This tables are only 300 lines and I have more than 10GB of free ram, so where I have to look at to find the problems? I thought  the overlapping was an issue but after inserting the GROUP command nothing change.

Thank you for your help

Alex
_______________________________________________
mcstas-users mailing list
mcstas-users at mcstas.org<mailto:mcstas-users at mcstas.org>
https://mailman2.mcstas.org/mailman/listinfo/mcstas-users


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From farhi at ill.fr  Wed Oct 24 18:28:45 2018
From: farhi at ill.fr (Emmanuel FARHI)
Date: Wed, 24 Oct 2018 18:28:45 +0200
Subject: [mcstas-users] iFit 2.0 released (Oct 2018)
Message-ID: <cc8b5cd5-3360-efd1-670d-fb05986c646b@ill.fr>

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From agustinbeceyro at gmail.com  Mon Nov  5 19:23:15 2018
From: agustinbeceyro at gmail.com (Agustin Beceyro)
Date: Mon, 5 Nov 2018 15:23:15 -0300
Subject: [mcstas-users] Help with Single_crystal
Message-ID: <CANtOjaSqG-sNGMaxnkGTZchxc8kA0AB5sDo8kSRfRoPPk0Lr8w@mail.gmail.com>

Hello to everyone!

I'm writing this email because I'm finding some trouble while using the
Single_crystal component and comparing it with the Monochromator_curved
component.

My input is extremely simple: a source, a Ge monochromator, and a PSD
monitor. The monochromator has vertical focusing, so it is formed by 7
crystals (for Monochromator_curved Nv=7, for Single_crystal I've grouped 7
components).

I've been playing around a little bit with this configuration, change the
distance source-monochromator, monochromator-detector, the monochromator
take-off angle, add collimators, even changed the number of crystals used.
For each configuration, I made a scan of Rv (vertical focusing radio).
While plotting the Rv vs. normalized intensity I get the same behavior in
all cases, and maximum intensity is achieved with the theoretically
calculated value of Rv.

My problem arose when evaluating the PSD intensity. With Single_crystal I
get between 0.22 and 0.24 of the intensity I get with the other component
(in every single case). I believed it was a reflectivity issue, but
changing the take-off angle affects lambda and the reflectivity. Besides, I
compared these values with different bibliography and it seems OK.

Besides, I've done another test with a geometry very similar to Stress-Spec
and compared it to some published data. With Monochromator_curved I
obtained about 30% more intensity (but I don't ha the exact geometry or
source), with Single_crystal I obtained 70% less intensity. Still, the
ratio between both cases remains 0.23.

I'm sure I'm missing something, but I can't figure out what and I can't
find anything related to the validation of the component. Someone, any
clues?

With best regards,


Ing. Agust?n Beceyro Ferr?n
Departamento de F?sica de Neutrones
Centro At?mico Bariloche - CNEA
San Carlos de Bariloche
Rio Negro, Argentina
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From erkn at fysik.dtu.dk  Mon Nov  5 22:11:58 2018
From: erkn at fysik.dtu.dk (Erik B Knudsen)
Date: Mon, 5 Nov 2018 22:11:58 +0100
Subject: [mcstas-users] Help with Single_crystal
In-Reply-To: <CANtOjaSqG-sNGMaxnkGTZchxc8kA0AB5sDo8kSRfRoPPk0Lr8w@mail.gmail.com>
References: <CANtOjaSqG-sNGMaxnkGTZchxc8kA0AB5sDo8kSRfRoPPk0Lr8w@mail.gmail.com>
Message-ID: <79cff37a-4abf-2b50-21d7-484a0c50f646@fysik.dtu.dk>

Dear Agustin,

Gear to hear that you've made comparisons between Monochromator_curved
and Single_crystal. Obviously not so great that they don't match up.
This should not be.

We'd like to help to get to the bottom of this. I assume you have set
the mosaicity of the crystals to be identical, but what did you set the
mosaic to?
Could you also supply an instrument file with a set of example
parameters so that we can reproduce the mismatch easily.

In particular - which reflection file did you use for Ge?
One thing springs to mind - There were some indications some years ago
that there was an oddity in the McStas supplied Ge data file, but I
don't know what the conclusion was.
Perhaps we could retry the experiment with a Si crystal, to see if the
factor is still 0.23 (or thereabout).

kind regards
Erik B Knudsen

On 05/11/18 19:23, Agustin Beceyro wrote:
> Hello to everyone!
> 
> I'm writing this email because I'm finding some trouble while using the
> Single_crystal component and comparing it with the Monochromator_curved
> component.
> 
> My input is extremely simple: a source, a Ge monochromator, and a PSD
> monitor. The monochromator has vertical focusing, so it is formed by 7
> crystals (for Monochromator_curved Nv=7, for Single_crystal I've grouped
> 7 components).
> 
> I've been playing around a little bit with this configuration, change
> the distance source-monochromator, monochromator-detector, the
> monochromator take-off angle, add collimators, even changed the number
> of crystals used. For each configuration, I made a scan of Rv (vertical
> focusing radio). While plotting the Rv vs. normalized intensity I get
> the same behavior in all cases, and maximum intensity is achieved with
> the theoretically calculated value of Rv.
> 
> My problem arose when evaluating the PSD intensity. With Single_crystal
> I get between 0.22 and 0.24 of the intensity I get with the other
> component (in every single case). I believed it was a reflectivity
> issue, but changing the take-off angle affects lambda and the
> reflectivity. Besides, I compared these values with different
> bibliography and it seems OK.
> 
> Besides, I've done another test with a geometry very similar to
> Stress-Spec and compared it to some published data. With
> Monochromator_curved I obtained about 30% more intensity (but I don't ha
> the exact geometry or source), with Single_crystal I obtained 70% less
> intensity. Still, the ratio between both cases remains 0.23.
> 
> I'm sure I'm missing something, but I can't figure out what and I can't
> find anything related to the validation of the component. Someone, any
> clues?
> 
> With best regards,
> 
> 
> Ing. Agust?n Beceyro Ferr?n
> Departamento de F?sica de Neutrones
> Centro At?mico Bariloche - CNEA
> San Carlos de Bariloche
> Rio Negro, Argentina
> 
> 
> _______________________________________________
> mcstas-users mailing list
> mcstas-users at mcstas.org
> https://mailman2.mcstas.org/mailman/listinfo/mcstas-users
> 

-- 
Erik Bergb?ck Knudsen, Research Engineer         | DTU | morituri
NEXMAP, DTU Fysik, DK-2800 Kgs. Lyngby, Denmark  |<>-<>|    te
phone: (+45) 2132 6655                           |<>-<>| salutant

From pkwi at fysik.dtu.dk  Tue Nov  6 10:35:46 2018
From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=)
Date: Tue, 6 Nov 2018 09:35:46 +0000
Subject: [mcstas-users] Help with Single_crystal
In-Reply-To: <79cff37a-4abf-2b50-21d7-484a0c50f646@fysik.dtu.dk>
References: <CANtOjaSqG-sNGMaxnkGTZchxc8kA0AB5sDo8kSRfRoPPk0Lr8w@mail.gmail.com>
 <79cff37a-4abf-2b50-21d7-484a0c50f646@fysik.dtu.dk>
Message-ID: <95A5EA71-21D5-46EF-9E01-EF5A59946A0F@fysik.dtu.dk>

Dear Augustin,
(Cc: Erik)


Also thanks for your mail and considerations from here.


Yesterday evening I took a look at the Test_Monochromators instrument where in total 6 models can be used to look at a single monochromator slab, the test models Pyrolytic Graphite (PG).

In that model it turns out that the Single_crystal gives a higher intensity than that of the more phenomenological monochromators, and that several parameters are important to consider:


  *   The ?flat? monochromator models have no material ?thickness?, everything is described by setting R0
  *   The scattering from the Single_crystal (of course) heavily depends on the geometry and size of the used slab of material
  *   Mosaicity - and therefore divergence - plays an important role wrt. what ?peak intensity? one can achieve
  *   In the PG case, the Single_crystal ought to be modelled using the PG flag which makes a random orientation of the crystallites ?in-plane?, which is yet another type of mosaicity

It is hence clear that monochromator performance is a non-trivial matter to describe, and to achieve full correspondence between e.g. Monochromator_flat and Single_crystal one should probably


  *   Start from an existing monochromator size / geometry on an existing, well characterised source
  *   Perform some benchmarking experiments, e.g. on a Ge wafer (we did some in the past in connection with the PhD work of Linda Udby, will send you a copy outside of this list)
  *   Allow some ?tuning? of mosaicity in the case of Single_crystal
  *   Allow some ?tuning? of both mosaicity and reflectivity in the case of the other monochromators


All in all, monochromators is not a trivial topic and have been the subject of much research, development and modeling in the past - see e.g. the papers from Scherm, Kruger, Freund.


If you start by sending Erik and I a copy of your instrument file and also your documents used to describe Stress-Spec we might be able to help further. :-)

Best,

Peter


On 5 Nov 2018, at 22.11, Erik B Knudsen <erkn at fysik.dtu.dk<mailto:erkn at fysik.dtu.dk>> wrote:

Dear Agustin,

Gear to hear that you've made comparisons between Monochromator_curved
and Single_crystal. Obviously not so great that they don't match up.
This should not be.

We'd like to help to get to the bottom of this. I assume you have set
the mosaicity of the crystals to be identical, but what did you set the
mosaic to?
Could you also supply an instrument file with a set of example
parameters so that we can reproduce the mismatch easily.

In particular - which reflection file did you use for Ge?
One thing springs to mind - There were some indications some years ago
that there was an oddity in the McStas supplied Ge data file, but I
don't know what the conclusion was.
Perhaps we could retry the experiment with a Si crystal, to see if the
factor is still 0.23 (or thereabout).

kind regards
Erik B Knudsen

On 05/11/18 19:23, Agustin Beceyro wrote:
Hello to everyone!

I'm writing this email because I'm finding some trouble while using the
Single_crystal component and comparing it with the Monochromator_curved
component.

My input is extremely simple: a source, a Ge monochromator, and a PSD
monitor. The monochromator has vertical focusing, so it is formed by 7
crystals (for Monochromator_curved Nv=7, for Single_crystal I've grouped
7 components).

I've been playing around a little bit with this configuration, change
the distance source-monochromator, monochromator-detector, the
monochromator take-off angle, add collimators, even changed the number
of crystals used. For each configuration, I made a scan of Rv (vertical
focusing radio). While plotting the Rv vs. normalized intensity I get
the same behavior in all cases, and maximum intensity is achieved with
the theoretically calculated value of Rv.

My problem arose when evaluating the PSD intensity. With Single_crystal
I get between 0.22 and 0.24 of the intensity I get with the other
component (in every single case). I believed it was a reflectivity
issue, but changing the take-off angle affects lambda and the
reflectivity. Besides, I compared these values with different
bibliography and it seems OK.

Besides, I've done another test with a geometry very similar to
Stress-Spec and compared it to some published data. With
Monochromator_curved I obtained about 30% more intensity (but I don't ha
the exact geometry or source), with Single_crystal I obtained 70% less
intensity. Still, the ratio between both cases remains 0.23.

I'm sure I'm missing something, but I can't figure out what and I can't
find anything related to the validation of the component. Someone, any
clues?

With best regards,


Ing. Agust?n Beceyro Ferr?n
Departamento de F?sica de Neutrones
Centro At?mico Bariloche - CNEA
San Carlos de Bariloche
Rio Negro, Argentina


_______________________________________________
mcstas-users mailing list
mcstas-users at mcstas.org<mailto:mcstas-users at mcstas.org>
https://mailman2.mcstas.org/mailman/listinfo/mcstas-users


--
Erik Bergb?ck Knudsen, Research Engineer         | DTU | morituri
NEXMAP, DTU Fysik, DK-2800 Kgs. Lyngby, Denmark  |<>-<>|    te
phone: (+45) 2132 6655                           |<>-<>| salutant
_______________________________________________
mcstas-users mailing list
mcstas-users at mcstas.org<mailto:mcstas-users at mcstas.org>
https://mailman2.mcstas.org/mailman/listinfo/mcstas-users

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From pkwi at fysik.dtu.dk  Tue Nov  6 14:40:13 2018
From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=)
Date: Tue, 6 Nov 2018 13:40:13 +0000
Subject: [mcstas-users] McStas user survey 2018
Message-ID: <D5597ED2-4814-4B8D-8E5E-08EEE39D9101@fysik.dtu.dk>

Dear all,


To assess the current use of McStas, we have put together the below survey for users of our neutron Monte Carlo ray-tracing package.

Using the survey results, we hope to gain insight and statistics on the McStas user community, where it is currently based, which operating systems and computing infrastructures are used, and to what satisfaction the package, support infrastructure and documentation is used. The survey should also give us a clear picture where to focus our future efforts.

We hope you will help us by investing a few minutes in the survey:

https://www.surveymonkey.com/r/L38RXZG


On behalf of the McStas team,

Peter Willendrup


Peter Kj?r Willendrup
Forskningsingeni?r, Specialkonsulent
N?stformand for DTU Fysik LSU

DTU Physics


[cid:b6339554-7f28-441d-9f31-5944f811397c at win.dtu.dk]


Technical University of Denmark


[cid:e108e480-fcab-46e2-9531-b38165079572 at win.dtu.dk]



Department of Physics
Fysikvej
Building 307
DK-2800 Kongens Lyngby
Direct +45 2125 4612
Mobil +45 2125 4612
Fax +45 4593 2399
pkwi at fysik.dtu.dk<mailto:pkwi at fysik.dtu.dk>

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From pkwi at fysik.dtu.dk  Sun Nov 25 19:26:57 2018
From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=)
Date: Sun, 25 Nov 2018 18:26:57 +0000
Subject: [mcstas-users] McStas user survey 2018
In-Reply-To: <D5597ED2-4814-4B8D-8E5E-08EEE39D9101@fysik.dtu.dk>
References: <D5597ED2-4814-4B8D-8E5E-08EEE39D9101@fysik.dtu.dk>
Message-ID: <0E9D7CD9-0511-4486-9304-88FA12E3C545@fysik.dtu.dk>

Dear all,

Just a quick reminder of our McStas survey which will remain open until early December.

Best,

Peter Willendrup

On 6 Nov 2018, at 14.40, Peter Kj?r Willendrup <pkwi at fysik.dtu.dk<mailto:pkwi at fysik.dtu.dk>> wrote:

Dear all,


To assess the current use of McStas, we have put together the below survey for users of our neutron Monte Carlo ray-tracing package.

Using the survey results, we hope to gain insight and statistics on the McStas user community, where it is currently based, which operating systems and computing infrastructures are used, and to what satisfaction the package, support infrastructure and documentation is used. The survey should also give us a clear picture where to focus our future efforts.

We hope you will help us by investing a few minutes in the survey:

https://www.surveymonkey.com/r/L38RXZG


On behalf of the McStas team,

Peter Willendrup


Peter Kj?r Willendrup
Forskningsingeni?r, Specialkonsulent
N?stformand for DTU Fysik LSU

DTU Physics


<image001.gif>


Technical University of Denmark


<image002.gif>



Department of Physics
Fysikvej
Building 307
DK-2800 Kongens Lyngby
Direct +45 2125 4612
Mobil +45 2125 4612
Fax +45 4593 2399
pkwi at fysik.dtu.dk<mailto:pkwi at fysik.dtu.dk>

_______________________________________________
mcstas-users mailing list
mcstas-users at mcstas.org<mailto:mcstas-users at mcstas.org>
https://mailman2.mcstas.org/mailman/listinfo/mcstas-users

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From pkwi at fysik.dtu.dk  Thu Nov 29 20:15:01 2018
From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=)
Date: Thu, 29 Nov 2018 19:15:01 +0000
Subject: [mcstas-users] Call for contributions to McStas 2.5
Message-ID: <B8F15F15-F50A-4FA6-AF91-3A9769281176@fysik.dtu.dk>

Dear McStas users,


We are currently preparing to release McStas 2.5, with planned release before Christmas.
(Our progress can be monitored at https://github.com/McStasMcXtrace/McCode/projects/1)



If you have new component- or instrument developments available that you believe would be useful to your fellow McStas users, please share them with us either

* By sending us an email with the needed bits and pieces
(Please remember that new components should include an instrument demonstrating their meaningful use)

* By forking https://github.com/McStasMcXtrace/McCode,  add your components / instruments and sending us pull request



Deadline for inclusion of new contributions is Wednesday December 5th at noon CET.


Best,
Peter Willendrup



Peter Kj?r Willendrup
Forskningsingeni?r, Specialkonsulent
N?stformand for DTU Fysik LSU

DTU Physics


[cid:b6339554-7f28-441d-9f31-5944f811397c at win.dtu.dk]


Technical University of Denmark


[cid:e108e480-fcab-46e2-9531-b38165079572 at win.dtu.dk]



Department of Physics
Fysikvej
Building 307
DK-2800 Kongens Lyngby
Direct +45 2125 4612
Mobil +45 2125 4612
Fax +45 4593 2399
pkwi at fysik.dtu.dk<mailto:pkwi at fysik.dtu.dk>

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From farhi at ill.fr  Thu Dec  6 14:27:39 2018
From: farhi at ill.fr (Emmanuel FARHI)
Date: Thu, 6 Dec 2018 14:27:39 +0100
Subject: [mcstas-users] iFit Sqw calculations
In-Reply-To: <1544099936.624599697@f116.i.mail.ru>
References: <1544099936.624599697@f116.i.mail.ru>
Message-ID: <ebe75ed0-7a28-d6d7-1884-2ab3163543f5@ill.fr>

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From pkwi at fysik.dtu.dk  Wed Dec 12 21:17:28 2018
From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=)
Date: Wed, 12 Dec 2018 20:17:28 +0000
Subject: [mcstas-users] McStas 2.5 release
Message-ID: <2D70044A-6206-45BF-BD98-ECD45D64103E@fysik.dtu.dk>

Dear all,


Our 20-year anniversary release McStas 2.5 has been built and is ready for download! Download and installation instructions are available via our GitHub download pages (https://github.com/McStasMcXtrace/McCode/tree/mcstas-2.5-release/INSTALL-McStas)

Highligts from the release are listed below.

Greetings and merry X-mas from the McStas team - hope you will enjoy this new release! :-)


On behalf of the McStas team,

Peter Willendrup


Peter Kj?r Willendrup
Forskningsingeni?r, Specialkonsulent
N?stformand for DTU Fysik LSU

DTU Physics


[cid:b6339554-7f28-441d-9f31-5944f811397c at win.dtu.dk]


Technical University of Denmark


[cid:e108e480-fcab-46e2-9531-b38165079572 at win.dtu.dk]



Department of Physics
Fysikvej
Building 307
DK-2800 Kongens Lyngby
Direct +45 2125 4612
Mobil +45 2125 4612
Fax +45 4593 2399
pkwi at fysik.dtu.dk<mailto:pkwi at fysik.dtu.dk>



Changes in McStas v.2.5, December 12th, 2018

McStas 2.5 is the seventh release in the 2.x series and fixes various issues with McStas 2.4.1, plus many new developments. McStas 2.5 is also the 20th anniversary release of McStas - 1.0 was released in October 1998!

Thanks:
Thanks to all contributors of components, instruments etc.! This is what Open Source and McStas is all about!

Installation:
Our install docs are now available on the McCode GitHub page at https://github.com/McStasMcXtrace/McCode/tree/master/INSTALL-McStas

Fixes of issues from last release:
A number of issues from 2.4.1 were corrected, see the relevant GitHub issues for details: https://github.com/McStasMcXtrace/McCode/issues?&q=is%3Aissue+is%3Aclosed+label%3A%22McStas+2.4.1%22+

Plus lots of work in general:
https://github.com/McStasMcXtrace/McCode/issues?&q=is%3Aissue+is%3Aclosed++project%3AMcStasMcXtrace%2FMcCode%2F1+

Tools:

? As for the earlier few releases the default set of tools are Python-based and developed by Jakob Garde, DTU.
? The Perl ones are still around as a backup solution, handy for those that prefer "the oldschool way"
? See https://github.com/McStasMcXtrace/McCode/wiki/User-documentation-for-the-2017--Python-tool-set for usage
? On Unix platforms, the Perl tools are accessible by adding .pl to the wanted tool (mcgui.pl etc.)
? On Windows, the Perl tools are accessible by adding -pl to the wanted tool (mcgui-pl etc.)
? BUT: Please use the Python tools and provide feedback rather than sticking with the Perl! :-)
? Feature developments:
? mcgui: For a quick visualisation of your instrument, simply useSimulation -> Display-2D and Display-3D (will use the default instrument parameters)
? mcgui: The run-dialogue now gives quick access to all mcdisplay and mcplot utilities as comboboxes
? mcdoc: We now provide a mcdoc utility based on Python
Platforms:

? Our Windows release is finally 64bit. Also further prepackages GSL for use e.g. with Multilayer_sample.comp from R. Dalgliesh (ISIS)
? If you want to use NeXus and / or MPI on Windows, please ensure to install Strawberry perl!
Libraries:

? NCrystal library from T. Kittelmann (ESS) and X.X. Cai (DTU Nutech/ESS) is distributed with McStas on Unix platforms. To use it, carry out the below steps:
? mcstas:~/NCryst$ mcstas-2.5-environment
? mcstas:~/NCryst$ source $MCSTAS/ncrystal/setup.sh
? mcstas:~/NCryst$ ncrystal_preparemcstasdir
? mcstas:~/NCryst$ cp $MCSTAS/examples/NCrystal_example_mcstas.instr .
? mcstas:~/NCryst$ mcrun -c NCrystal_example_mcstas.instr
? MCPL library from the same authors now included at v. 1.2.3
Components:

? Single_crystal_inelastic.comp is a development from Duc Le (ISIS) and presents our attempt at a general, inelastic single crystal component. iFit can be used to generate its input, see http://ifit.mccode.org/McStas.html#mozTocId36233
? E_4PI.comp is a monitor also from Duc Le, used to illustrate the output of his inelastic component in the instrument Test_Single_crystal_inelastic.instr
? Magnon_bcc.comp is new inelastic component from K. Lefmann (KU), used in Test_Magnon_bcc_TAS.instr and Test_Magnon_bcc_2D.instr
? Isotropic_Sqw.comp from E. Farhi has recieved a number of important edits, including correctiono of a bug found by S. Bellissmia (CNR) relating to detailed balance
? PowderN received a bugfix from M. Bertelsen (KU) and a set of focusing patches from J. Saroun (NPI)
? NPI_tof_dhkl_detector.comp and NPI_tof_theta_monitor.comp are new monitor components from J. Saroun (NPI), used in his model of the ESS BEER instrument, see below
? Guide_multichannel.comp is a new component from J. Saroun (NPI), based on Guide_channeled.comp. It allows to simulate bi-spectral extraction optics.
? Sqq_w_monitor.comp is a development from P. Willendrup (DTU) and is a "scattering plane" monitor that outputs a set of energy-slices over a (qh,qk) reciprocal space plane, used in Test_Magnon_bcc_2D.instr
? Pol_guide_mirror.comp is a development from E. Knudsen (DTU) which among other use cases allows to simulate a so-called "frame overlap mirror" as envisioned for multiple ESS instruments
? Pol_Bfield.comp from E. Knudsen (DTU) has been updated to allow more flexible geometry and "rotatable" tabulated field descriptions. It replaces Pol_simpleBfield which is now in obsolete.
? Absorber.comp received a bugfix thanks to Artur Glavic (PSI)
? FermiChopper.comp had a long-standing issue when using supermirror coatings in the slit-package which is now fixed, thanks to Ryoichi Kajimoto (J-PARC)
? All monitors can now suppress file-output when their standard input parameter "nowritefile" is true. The idea is to be able to suppress (some) output at runtime, e.g. in simulations with lots of monitors.
Instruments:

? ESS_Testbeamline_HZB_V20.instr from Alaa Al-Falahat and Robin Woracek (ESS/HZB) is a model of the ESS test- beamline in Berlin
? ESS_BEER_MCPL.instr from J. Saroun (NPI) is a model of the ESS BEER secondary spectrometer. It uses MCPL input calculated via SIMRES
? BTsimple.instr from P. Willendrup (DTU) shows a simple method to calculate brillance transfer through a guide system
? ILL_H142_D11.instr and ILL_H142_D33.instr from E. Farhi (ILL) are models of the optics in the two well-known ILL SANS instruments
? ILL_H5_new.instr from E. Farhi (ILL) is a model of the ILL IN5 spectrometer after the guide upgrade in 2011
? ILL_IN5_Spots.instr modified byP. Willendrup (DTU) is a model of the ILL IN5 spectrometer with multiple resolution-calculation options
? ISIS_IMAT.instr from G. Burca (ISIS) is a model of the ISIS IMAT engineering-beamline
? ISIS_SANS2d_Mantid.instr from T. R. Nielsen (ESS) is a model of the ISIS SANS2d instrument with sample and a Mantid output possibility
? ISIS_TOSCA_preupgrade.instr and ISIS_TOSCA_preupgrade_Mantid.instr from P. Willendrup and S. Mukhopadhyay, based on an earlier model by M.Zanetti are models of the TOSCA spectrometer at ISIS
? NCrystal_example_mcstas.instr by X.X. Cai (DTU/ESS) is used to illustrate the use of the NCrystal library in McStas
? Test_DiskChoppers.instr by P. Willendrup (DTU) compares the use of 2 DiskChoppers with one MultiDiskChopper
? Test_Magnon_bcc_TAS.instr from K. Lefmann (KU) and Test_Magnon_bcc_2D.instr P. Willendrup (DTU) illustrate the use of the new Magnon_bcc.comp
? Test_Single_crystal_inelastic.instr from Duc Le (ISIS) is a test instrument for Single_crystal_inelastic.comp
? Test_Pol_Guide_mirror.instr from E. Knudsen (DTU) is a test instrument for Pol_guide_mirror.comp
? Test_focus.instr from T. Weber (ILL) compares focusing by Single_crystal and Monochromator_curved
We hope you will enjoy this 20th anniversary release!!!

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From dariusz.wardecki at stfc.ac.uk  Thu Dec 13 12:14:18 2018
From: dariusz.wardecki at stfc.ac.uk (Dariusz Wardecki - UKRI STFC)
Date: Thu, 13 Dec 2018 11:14:18 +0000
Subject: [mcstas-users] texture simulaion
Message-ID: <a4816fba06064769bea5e56b27ae8747@stfc.ac.uk>

Dear all,


I am trying to simulate texture in a powder sample using McStas-2.4.1. For this purpose I wanted to use the Single_crystal component with the "powder" parameter. I started with an ideal powder using powder=1 and two monitors PSD_4pi and TOF at 90 deg to test the results. It turns out that when I compare this result with the one from the PowderN component I get completely different distribution of neutrons on the sphere as well as the wrong intensities from TOF.  It does not look like an ideal powder at all.


Does anybody have an idea what I  am doing wrong?


I use the following option:

SPLIT 200 COMPONENT sample = Single_crystal(radius=0.002, yheight=0.01,
          reflections="Al.lau", powder=1, order=1, mosaic=5)



Regards,

Dariusz

From pkwi at fysik.dtu.dk  Thu Dec 13 12:43:57 2018
From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=)
Date: Thu, 13 Dec 2018 11:43:57 +0000
Subject: [mcstas-users] texture simulaion
In-Reply-To: <a4816fba06064769bea5e56b27ae8747@stfc.ac.uk>
References: <a4816fba06064769bea5e56b27ae8747@stfc.ac.uk>
Message-ID: <C05CEEA0-4D50-42F3-B63C-79E2ABA2CF66@fysik.dtu.dk>

Dear Dariusz,


On 13 Dec 2018, at 12.14, Dariusz Wardecki - UKRI STFC <dariusz.wardecki at stfc.ac.uk<mailto:dariusz.wardecki at stfc.ac.uk>> wrote:

I am trying to simulate texture in a powder sample using McStas-2.4.1. For this purpose I wanted to use the Single_crystal component with the "powder" parameter. I started with an ideal powder using powder=1 and two monitors PSD_4pi and TOF at 90 deg to test the results. It turns out that when I compare this result with the one from the PowderN component I get completely different distribution of neutrons on the sphere as well as the wrong intensities from TOF.  It does not look like an ideal powder at all.


Does anybody have an idea what I  am doing wrong?


I use the following option:

SPLIT 200 COMPONENT sample = Single_crystal(radius=0.002, yheight=0.01,
         reflections="Al.lau", powder=1, order=1, mosaic=5)

As I remember, the only ever ?agreement? that was established between the output of PowderN and Single_crystal was that the scattering pattern looked ?about the same? and with the same order of magnitude.

To achieve that, I also remember adjusting mosaicity and delta_d_d to quite excessive values.

I will put on my list for the next release that this is documented by means of an instrument file! As I remember Erik Knudsen also has a solution in the pipe which is more along the lines of actual texture ?maps?/distributions, it may be that we can also include that in the next release.

(Whether this will be 2.5.1 or 2.6 or? is currently not completely clear as 2.5 was released yesterday. :-) )


Best and hope this makes things a little clearer,

Peter Willendrup


Peter Kj?r Willendrup
Forskningsingeni?r, Specialkonsulent
N?stformand for DTU Fysik LSU

DTU Physics


[cid:b6339554-7f28-441d-9f31-5944f811397c at win.dtu.dk]


Technical University of Denmark


[cid:e108e480-fcab-46e2-9531-b38165079572 at win.dtu.dk]



Department of Physics
Fysikvej
Building 307
DK-2800 Kongens Lyngby
Direct +45 2125 4612
Mobil +45 2125 4612
Fax +45 4593 2399
pkwi at fysik.dtu.dk<mailto:pkwi at fysik.dtu.dk>

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From pkwi at fysik.dtu.dk  Fri Dec 14 14:06:25 2018
From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=)
Date: Fri, 14 Dec 2018 13:06:25 +0000
Subject: [mcstas-users] texture simulaion
In-Reply-To: <C05CEEA0-4D50-42F3-B63C-79E2ABA2CF66@fysik.dtu.dk>
References: <a4816fba06064769bea5e56b27ae8747@stfc.ac.uk>
 <C05CEEA0-4D50-42F3-B63C-79E2ABA2CF66@fysik.dtu.dk>
Message-ID: <C857F5AF-9E78-4189-980F-BF4029CF3CA8@fysik.dtu.dk>

Hello again Dariusz,



Since my last email I have checked around a little - and there are multiple developments in the pipe:

* The Union component suite from Mads Bertelsen (UCPH - soon ESS) will receive an update before next McStas release. This should include an set of new developments from Victor Laliena (Zaragoza) including a texture / multi-granular crystal mode

* The authors of the NCrystal library have further let me know that this library could in principle support this by means of a ?user-specified? orientation distribution. Currently there are two modes available, a single crystal model (Gaussian distribution) and layered crystal model (gaussian along one axis and uniform for the other two axes) - for modelling Pyrolytic Graphite.

* And then there is the model from Erik Knudsen (DTU) mentioned earlier, used for the PhD work of Alberto Cereser. This uses a ?volume map? of orientations and our usual single crystal.



Let?s hope something reasonable can be there in the short to medium term.

Best and have a nice weekend,


Peter


Peter Kj?r Willendrup
Forskningsingeni?r, Specialkonsulent
N?stformand for DTU Fysik LSU

DTU Physics


[cid:b6339554-7f28-441d-9f31-5944f811397c at win.dtu.dk]


Technical University of Denmark


[cid:e108e480-fcab-46e2-9531-b38165079572 at win.dtu.dk]



Department of Physics
Fysikvej
Building 307
DK-2800 Kongens Lyngby
Direct +45 2125 4612
Mobil +45 2125 4612
Fax +45 4593 2399
pkwi at fysik.dtu.dk<mailto:pkwi at fysik.dtu.dk>

On 13 Dec 2018, at 12.43, Peter Kj?r Willendrup <pkwi at fysik.dtu.dk<mailto:pkwi at fysik.dtu.dk>> wrote:

Dear Dariusz,


On 13 Dec 2018, at 12.14, Dariusz Wardecki - UKRI STFC <dariusz.wardecki at stfc.ac.uk<mailto:dariusz.wardecki at stfc.ac.uk>> wrote:

I am trying to simulate texture in a powder sample using McStas-2.4.1. For this purpose I wanted to use the Single_crystal component with the "powder" parameter. I started with an ideal powder using powder=1 and two monitors PSD_4pi and TOF at 90 deg to test the results. It turns out that when I compare this result with the one from the PowderN component I get completely different distribution of neutrons on the sphere as well as the wrong intensities from TOF.  It does not look like an ideal powder at all.


Does anybody have an idea what I  am doing wrong?


I use the following option:

SPLIT 200 COMPONENT sample = Single_crystal(radius=0.002, yheight=0.01,
         reflections="Al.lau", powder=1, order=1, mosaic=5)

As I remember, the only ever ?agreement? that was established between the output of PowderN and Single_crystal was that the scattering pattern looked ?about the same? and with the same order of magnitude.

To achieve that, I also remember adjusting mosaicity and delta_d_d to quite excessive values.

I will put on my list for the next release that this is documented by means of an instrument file! As I remember Erik Knudsen also has a solution in the pipe which is more along the lines of actual texture ?maps?/distributions, it may be that we can also include that in the next release.

(Whether this will be 2.5.1 or 2.6 or? is currently not completely clear as 2.5 was released yesterday. :-) )


Best and hope this makes things a little clearer,

Peter Willendrup


Peter Kj?r Willendrup
Forskningsingeni?r, Specialkonsulent
N?stformand for DTU Fysik LSU

DTU Physics


<image001.gif>


Technical University of Denmark


<image002.gif>



Department of Physics
Fysikvej
Building 307
DK-2800 Kongens Lyngby
Direct +45 2125 4612
Mobil +45 2125 4612
Fax +45 4593 2399
pkwi at fysik.dtu.dk<mailto:pkwi at fysik.dtu.dk>

_______________________________________________
mcstas-users mailing list
mcstas-users at mcstas.org<mailto:mcstas-users at mcstas.org>
https://mailman2.mcstas.org/mailman/listinfo/mcstas-users

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