User:Troels Emtekær Linnet

Troels Emtekær Linnet PhD student Copenhagen University SBiNLab

Tests

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<include src="https://raw.github.com/Pymol-Scripts/Pymol-script-repo/master/cyspka.py" />

Test2

<include src="http://www.ietf.org/rfc/rfc1945" />

Test DPL imagecontainer=Screenshots

[[%PAGE%|thumb|185px|A random relax screenshot. See Screenshots.]]

SeriesTab

ls -v -d -1 */*.ft2 > allplanes.list

cd analysis_FT/int_corr_ft_method_all_awk/coMDD
seriesTab -in peaks.dat
seriesTab -in ../../peaks.dat -out allplanes_coMDD_ser.ser -list allplanes_coMDD.list

Test randomimagebycategor

Test

from math import pi
from lib import nmr
from lib.physical_constants import return_gyromagnetic_ratio


id = 'test'
H_frq = 900.0e6
B0_tesla =  H_frq / return_gyromagnetic_ratio(nucleus='1H') * 2.0 * pi
print "B0 in Tesla:", B0_tesla
isotope = '15N'

yOBS_N15_rad_s = return_gyromagnetic_ratio(nucleus=isotope) * B0_tesla
yOBS_N15_ppm = nmr.frequency_to_ppm_from_rad(frq=yOBS_N15_rad_s, B0=H_frq, isotope=isotope)

print yOBS_N15_ppm

# Convert hz
offset_hz = 2100.
offset_ppm = nmr.frequency_to_ppm(frq=offset_hz, B0=H_frq, isotope=isotope)
print offset_ppm


#yOBS_rad_s = return_gyromagnetic_ratio(nucleus=isotope) * B0_tesla
#print yOBS_rad_s
#yOBS_ppm = nmr.frequency_to_ppm_from_rad(frq=yOBS_rad_s, B0=H_frq, isotope=isotope)
#print yOBS_ppm


# Center carriage In ppm
yCAR_ppm = 118.078

run relax at cloud.sagemath.com

Try relax at cloud.sagemath.com

This tutorial shows how to get relax running at cloud.sagemath.com.

cloud.sagemath.com is optimal for

• fully functional linux and python environment
• online accessibility
• rapid installation of relax
• testing purposes
• teaching

cloud.sagemath.com is not the optimal for

• long-time calculations stretching over several days
• multiple CPU's (above 4 CPU's )

pricing

• The benefits are well explained here: http://www.sagemath.org/library-why.html
• The pricing is here: https://cloud.sagemath.com/policies/pricing.html

The meanings are

• Member hosting: This lets you move a project to a members-only server, which has much less load. If you have 16 of these, you can move 16 projects. You can change which projects you move at any time, though it can take a little while to move a project (depending on load).
• Network access:' This makes it so your project has 100% access to the whole internet, so you can connect to any external website. Otherwise, there is a small whitelist of sites (e.g., pypi, github) that a project may connect to.
• Idle timeout You can allocate time between projects so that if you just shut your browser and come back (or aren't active), the project will continue running your code instead of just shutting down. By default, projects top running after 1 hour of not being actively used through a web browser.
• CPU shares: This allows you to increase your priority relative to other users on the same computer. So if the system is loaded, your code will run a bit faster than other users.

Sign-up and ssh to account

Do the following

• Go to https://cloud.sagemath.com/
• Sign-up for account. Note, you don't even need a "working e-mail", as no confirmation mail is send. It just works.

Establish file access over SSH

At your own computer, create a SSH-keypair.

tlinnet@linmac:.ssh$ ssh-keygen

bash input:

Generating public/private rsa key pair.
Enter file in which to save the key (/Users/tlinnet/.ssh/id_rsa): id_sage
Enter passphrase (empty for no passphrase): 
Enter same passphrase again: 
Your identification has been saved in id_sage.
Your public key has been saved in id_sage.pub.
The key fingerprint is:
SHA256:SqvIflxxxxx/xxxxxxxxxxxxx/XXXX tlinnet@linmac
The key's randomart image is:
+---[RSA 2048]----+
xxxxx
+----[SHA256]-----+