Search found 689 matches

by AL
2020.10.13 09:32
Forum: Mixtures and flexible systems
Topic: Bug in EOM Rsigma calculation?
Replies: 5
Views: 674

Re: Bug in EOM Rsigma calculation?

Thank you for reporting this, we are looking into it.
by AL
2020.08.11 14:35
Forum: Rigid body modelling
Topic: Repeating BUNCH X Number of Times?
Replies: 1
Views: 764

Re: Repeating BUNCH X Number of Times?

You should prepare an answer file and feed it to BUNCH in a script.
On Linux, the answer file is usually made with tee.
On Windows, you may create this file manually in a text editor.
by AL
2020.08.11 14:27
Forum: Rigid body modelling
Topic: SIGABRT problem with pre_bunch
Replies: 3
Views: 613

Check your ATSAS version; use SASREF

1) I cannot reproduce your SIGABRT error with ATSAS 3.0.2. This is what I get: pre_bunch colhbind.fasta *.pdb 1_4u6t_modeller.pdb: alignment found: 1 93 2_4jgu_modeller.pdb: error: alignment failed [followed by the sequence] Please make sure you are using the latest ATSAS version . 2) Your sequence ...
by AL
2020.08.11 12:54
Forum: Primary data processing
Topic: Parameter to inform quality of the fitting for a Pair distance distribution to raw data
Replies: 2
Views: 737

CorMap p-value and Chi-squared value

Open your .out file in PRIMUS, uncheck the third curve. Click Processing > Data Comparison. You will get the CorMap Test p-value (Franke et al. 2015) and the reduced Chi-squared value.
by AL
2020.08.05 11:23
Forum: ATSAS package in general
Topic: ATSAS 3.0.2 Installation Privileges
Replies: 2
Views: 883

Installing ATSAS for Windows

Thank you for posting this link.
This is also described in the Installing ATSAS for Windows manual.
by AL
2020.07.26 15:54
Forum: Mixtures and flexible systems
Topic: CORAL output pdb model
Replies: 4
Views: 745

Re: outputs from CORAL that do not make physical sense

Hi Gabriela, thank you for reporting this. Could you please briefly describe your input (how many rigid domains? any symmetry used? any contact conditions?), how did you run CORAL (ATSAS online or on your PC; what is your ATSAS version) and, if possible, could you please send your input and the outp...
by AL
2020.07.13 11:14
Forum: Rigid body modelling
Topic: SIGABRT problem with pre_bunch
Replies: 3
Views: 613

Re: SIGABRT problem with pre_bunch

Thank you for reporting this. Could you please send us 'colhbind.fasta' and the *.pdb files so that we can reproduce and fix this problem.
by AL
2020.07.10 16:55
Forum: Mixtures and flexible systems
Topic: ATSAS 3.0.2 eom cannot read .seq file
Replies: 3
Views: 792

Re: "bad filename" error using eom

Dear Cody, we cannot reproduce the "bad filename" error with ATSAS 3.0.2. E.g. this runs fine: $ranch sequence.seq -q 10 -i -w=. A test run with some stub experimental data and your sequence runs fine as well. Perhaps you could provide more details about your EOM input? Please check the full path to...
by AL
2020.06.18 11:37
Forum: ATSAS package in general
Topic: ATSAS release 3.0 is available
Replies: 5
Views: 3176

ATSAS release 3.0.2 is available

Download ATSAS 3.0.2 (academic users only) Changes in programs: crysol : do not attempt to automatically re-calculate scattering in dialogue mode if the number of harmonics is considered insufficient, fixed atomic form factors of Rhenium and Osmium; crysol 3 : ask for contrast multipliers in dialog...
by AL
2020.06.02 19:11
Forum: ATSAS package in general
Topic: I can not install the Primus
Replies: 1
Views: 495

Try installing to a folder where you have write rights

It looks like you don't have administrative rights to install programs to C:/atsas/ . If you are installing the latest version 3.0.1 it should suggest to install ATSAS to C:\Program Files (x86) . If that doesn't work, please try installing to your 'My Documents' folder, something like C:\Users\youru...
by AL
2020.05.26 14:03
Forum: ATSAS package in general
Topic: Windows 7 installation
Replies: 5
Views: 4320

Re: the same problem on windows 10

filport wrote:
2020.05.19 14:54
"libgcc_s_sjlj-1.dll libgfortran-3.dll libsaxsdocument.dll" missing.
What command/program are you running before you see this message?
by AL
2020.05.11 11:20
Forum: Primary data processing
Topic: Points (Number of points in real space) in GNOM
Replies: 1
Views: 825

Re: Number of points in real space in GNOM

GNOM's number of points in real space cannot be higher than the number of input points in reciprocal space. And it cannot be more than 256. When you use GNOM from PRIMUSqt, the number of points might be automatically decreased when you decrease the input data range. Please note, the GNOM manual is a...
by AL
2020.05.11 11:08
Forum: SAXS & SANS Software
Topic: SCATTER IV: Guinier Approximation of Rg and Normalized Kratky Inquiry
Replies: 2
Views: 1338

AUTORG

In addition, I am also looking for tips in manually calculating the Rg of samples, in excel, from raw .dat files. Any tips or best practices for this are appreciated, but not necessary. Excel might be a bit challenging. Try ATSAS AUTORG for an automatic Guinier approximation or DATRG for calculatin...
by AL
2020.04.30 14:10
Forum: ATSAS package in general
Topic: Missing manual for datmw?
Replies: 1
Views: 586

datmw manual

Thank you for reporting this. In the meantime here is the datmw --help output: Usage: datmw [OPTIONS] [FILE(S)] Molecular weight (MW) by multiple methods: --method=Porod MW from Porod Volume ( Petoukhov et al., 2012 ) Output: s max (Å -1 ), Volume (Å 3 ), MW (Da), file name --method=Qp MW from Porod...