Difference between revisions of "Tutorial for model free SBiNLab"
Line 1,189: | Line 1,189: | ||
| | | | ||
<source lang="bash"> | <source lang="bash"> | ||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
− | |||
script = '06_check_intermediate.py' | script = '06_check_intermediate.py' | ||
---------------------------------------------------------------------------------------------------- | ---------------------------------------------------------------------------------------------------- |
Revision as of 11:54, 15 October 2017
Contents
- 1 Background
- 2 Scripts
- 2.1 01_read_pdb.py - Test load of PDB
- 2.2 02_read_data.py - Test load of data
- 2.3 03_save_state_inspect_GUI.py - Inspect data in GUI
- 2.4 04_run_default_with_tolerance_lim.py - Try fast run
- 2.5 05_run_def_MC20.py - Try normal run with MC 20
- 2.6 06_run_def_MC20_MAX_ITER20.py - Try normal run with MC 20 and MAX_ITER 20
- 3 Create input for other programs
- 4 To run on Haddock
- 5 Useful commands to log file
- 6 rsync files
- 7 About the protocol
- 8 See also
Background
This is a tutorial for Lau and Kaare in SBiNLab, and hopefully others.
To get inspiration of example scripts files and see how the protocol is performed, have a look here:
- nmr-relax-code/test_suite/system_tests/scripts/model_free/dauvergne_protocol.py
- nmr-relax-code/auto_analyses/dauvergne_protocol.py
Scripts
To get the protocol to work, we need to
- Load a PDB structure
- Assign the "data structure" in relax through spin-assignments
- Assign necessary "information" as isotope information to each spin-assignment
- Read "R1, R2 and NOE" for different magnet field strengths
- Calculate some properties
- Check the data
- Run the protocol
To work most efficiently, it is important to perform each step 1 by 1, and closely inspect the log for any errors.
For similar tutorial, have a look at: Tutorial for model-free analysis sam mahdi
01_read_pdb.py - Test load of PDB
First we just want to test to read the PDB file.
01_read_pdb.py
See file content |
---|
# Python module imports.
from time import asctime, localtime
import os
# relax module imports.
from auto_analyses.dauvergne_protocol import dAuvergne_protocol
# Set up the data pipe.
#######################
# The following sequence of user function calls can be changed as needed.
# Create the data pipe.
bundle_name = "mf (%s)" % asctime(localtime())
name = "origin"
pipe.create(name, 'mf', bundle=bundle_name)
# Load the PDB file.
structure.read_pdb('energy_1.pdb', set_mol_name='TEMP', read_model=1)
# Set up the 15N and 1H spins (both backbone and Trp indole sidechains).
structure.load_spins('@N', ave_pos=True)
structure.load_spins('@NE1', ave_pos=True)
structure.load_spins('@H', ave_pos=True)
structure.load_spins('@HE1', ave_pos=True)
# Assign isotopes
spin.isotope('15N', spin_id='@N*')
spin.isotope('1H', spin_id='@H*')
|
Run with
relax 01_read_pdb.py -t 01_read_pdb.log
Output from logfile |
---|
script = '01_read_pdb.py'
----------------------------------------------------------------------------------------------------
# Python module imports.
from time import asctime, localtime
import os
# relax module imports.
from auto_analyses.dauvergne_protocol import dAuvergne_protocol
# Set up the data pipe.
#######################
# The following sequence of user function calls can be changed as needed.
# Create the data pipe.
bundle_name = "mf (%s)" % asctime(localtime())
name = "origin"
pipe.create(name, 'mf', bundle=bundle_name)
# Load the PDB file.
structure.read_pdb('energy_1.pdb', set_mol_name='TEMP', read_model=1)
# Set up the 15N and 1H spins (both backbone and Trp indole sidechains).
structure.load_spins('@N', ave_pos=True)
structure.load_spins('@NE1', ave_pos=True)
structure.load_spins('@H', ave_pos=True)
structure.load_spins('@HE1', ave_pos=True)
# Assign isotopes
spin.isotope('15N', spin_id='@N*')
spin.isotope('1H', spin_id='@H*')
----------------------------------------------------------------------------------------------------
relax> pipe.create(pipe_name='origin', pipe_type='mf', bundle='mf (Fri Oct 13 17:44:18 2017)')
relax> structure.read_pdb(file='energy_1.pdb', dir=None, read_mol=None, set_mol_name='TEMP', read_model=1, set_model_num=None, alt_loc=None, verbosity=1, merge=False)
Internal relax PDB parser.
Opening the file 'energy_1.pdb' for reading.
RelaxWarning: Cannot determine the element associated with atom 'X'.
RelaxWarning: Cannot determine the element associated with atom 'Z'.
RelaxWarning: Cannot determine the element associated with atom 'OO'.
RelaxWarning: Cannot determine the element associated with atom 'OO2'.
Adding molecule 'TEMP' to model 1 (from the original molecule number 1 of model 1).
relax> structure.load_spins(spin_id='@N', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
REMOVED FROM DISPLAY
relax> structure.load_spins(spin_id='@NE1', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
REMOVED FROM DISPLAY
relax> structure.load_spins(spin_id='@H', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
REMOVED FROM DISPLAY
relax> structure.load_spins(spin_id='@HE1', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
REMOVED FROM DISPLAY
relax> spin.isotope(isotope='15N', spin_id='@N*', force=False)
relax> spin.isotope(isotope='1H', spin_id='@H*', force=False)
|
02_read_data.py - Test load of data
That looked to go fine, so let us try to just load data.
Copy 01_read_pdb.py to 02_read_data.py and add:
See file content |
---|
# Load the relaxation data.
relax_data.read(ri_id='R1_600', ri_type='R1', frq=600.17*1e6, file='R1_600MHz_new_model_free.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='R2_600', ri_type='R2', frq=600.17*1e6, file='R2_600MHz_new_model_free.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='NOE_600', ri_type='NOE', frq=600.17*1e6, file='NOE_600MHz_new.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='R1_750', ri_type='R1', frq=750.06*1e6, file='R1_750MHz_model_free.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='R2_750', ri_type='R2', frq=750.06*1e6, file='R2_750MHz_model_free.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='NOE_750', ri_type='NOE', frq=750.06*1e6, file='NOE_750MHz.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
# Define the magnetic dipole-dipole relaxation interaction.
interatom.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
interatom.define(spin_id1='@NE1', spin_id2='@HE1', direct_bond=True)
interatom.set_dist(spin_id1='@N*', spin_id2='@H*', ave_dist=1.02 * 1e-10)
interatom.unit_vectors()
# Define the chemical shift relaxation interaction.
value.set(-172 * 1e-6, 'csa', spin_id='@N*')
|
Run with
relax 02_read_data.py -t 02_read_data.log
Output from logfile |
---|
script = '02_read_data.py'
----------------------------------------------------------------------------------------------------
# Python module imports.
from time import asctime, localtime
import os
# relax module imports.
from auto_analyses.dauvergne_protocol import dAuvergne_protocol
# Set up the data pipe.
#######################
# The following sequence of user function calls can be changed as needed.
# Create the data pipe.
bundle_name = "mf (%s)" % asctime(localtime())
name = "origin"
pipe.create(name, 'mf', bundle=bundle_name)
# Load the PDB file.
structure.read_pdb('energy_1.pdb', set_mol_name='TEMP', read_model=1)
# Set up the 15N and 1H spins (both backbone and Trp indole sidechains).
structure.load_spins('@N', ave_pos=True)
structure.load_spins('@NE1', ave_pos=True)
structure.load_spins('@H', ave_pos=True)
structure.load_spins('@HE1', ave_pos=True)
# Assign isotopes
spin.isotope('15N', spin_id='@N*')
spin.isotope('1H', spin_id='@H*')
# Load the relaxation data.
relax_data.read(ri_id='R1_600', ri_type='R1', frq=600.17*1e6, file='R1_600MHz_new_model_free.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='R2_600', ri_type='R2', frq=600.17*1e6, file='R2_600MHz_new_model_free.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='NOE_600', ri_type='NOE', frq=600.17*1e6, file='NOE_600MHz_new.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='R1_750', ri_type='R1', frq=750.06*1e6, file='R1_750MHz_model_free.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='R2_750', ri_type='R2', frq=750.06*1e6, file='R2_750MHz_model_free.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
relax_data.read(ri_id='NOE_750', ri_type='NOE', frq=750.06*1e6, file='NOE_750MHz.dat', mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7)
# Define the magnetic dipole-dipole relaxation interaction.
interatom.define(spin_id1='@N', spin_id2='@H', direct_bond=True)
interatom.define(spin_id1='@NE1', spin_id2='@HE1', direct_bond=True)
interatom.set_dist(spin_id1='@N*', spin_id2='@H*', ave_dist=1.02 * 1e-10)
interatom.unit_vectors()
# Define the chemical shift relaxation interaction.
value.set(-172 * 1e-6, 'csa', spin_id='@N*')
----------------------------------------------------------------------------------------------------
relax> pipe.create(pipe_name='origin', pipe_type='mf', bundle='mf (Fri Oct 13 17:51:28 2017)')
relax> structure.read_pdb(file='energy_1.pdb', dir=None, read_mol=None, set_mol_name='TEMP', read_model=1, set_model_num=None, alt_loc=None, verbosity=1, merge=False)
Internal relax PDB parser.
Opening the file 'energy_1.pdb' for reading.
RelaxWarning: Cannot determine the element associated with atom 'X'.
RelaxWarning: Cannot determine the element associated with atom 'Z'.
RelaxWarning: Cannot determine the element associated with atom 'OO'.
RelaxWarning: Cannot determine the element associated with atom 'OO2'.
Adding molecule 'TEMP' to model 1 (from the original molecule number 1 of model 1).
relax> structure.load_spins(spin_id='@N', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
REMOVED FROM DISPLAY
relax> structure.load_spins(spin_id='@NE1', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
REMOVED FROM DISPLAY
relax> structure.load_spins(spin_id='@H', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
REMOVED FROM DISPLAY
relax> structure.load_spins(spin_id='@HE1', from_mols=None, mol_name_target=None, ave_pos=True, spin_num=True)
Adding the following spins to the relax data store.
# mol_name res_num res_name spin_num spin_name
REMOVED FROM DISPLAY
relax> spin.isotope(isotope='15N', spin_id='@N*', force=False)
relax> spin.isotope(isotope='1H', spin_id='@H*', force=False)
relax> relax_data.read(ri_id='R1_600', ri_type='R1', frq=600170000.0, file='R1_600MHz_new_model_free.dat', dir=None, spin_id_col=None, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'R1_600MHz_new_model_free.dat' for reading.
The following 600.17 MHz R1 relaxation data with the ID 'R1_600' has been loaded into the relax data store:
# Spin_ID Value Error
REMOVED FROM DISPLAY
relax> relax_data.read(ri_id='R2_600', ri_type='R2', frq=600170000.0, file='R2_600MHz_new_model_free.dat', dir=None, spin_id_col=None, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'R2_600MHz_new_model_free.dat' for reading.
The following 600.17 MHz R2 relaxation data with the ID 'R2_600' has been loaded into the relax data store:
# Spin_ID Value Error
REMOVED FROM DISPLAY
relax> relax_data.read(ri_id='NOE_600', ri_type='NOE', frq=600170000.0, file='NOE_600MHz_new.dat', dir=None, spin_id_col=None, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'NOE_600MHz_new.dat' for reading.
The following 600.17 MHz NOE relaxation data with the ID 'NOE_600' has been loaded into the relax data store:
# Spin_ID Value Error
REMOVED FROM DISPLAY
relax> relax_data.read(ri_id='R1_750', ri_type='R1', frq=750060000.0, file='R1_750MHz_model_free.dat', dir=None, spin_id_col=None, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'R1_750MHz_model_free.dat' for reading.
The following 750.06 MHz R1 relaxation data with the ID 'R1_750' has been loaded into the relax data store:
# Spin_ID Value Error
REMOVED FROM DISPLAY
relax> relax_data.read(ri_id='R2_750', ri_type='R2', frq=750060000.0, file='R2_750MHz_model_free.dat', dir=None, spin_id_col=None, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'R2_750MHz_model_free.dat' for reading.
The following 750.06 MHz R2 relaxation data with the ID 'R2_750' has been loaded into the relax data store:
# Spin_ID Value Error
REMOVED FROM DISPLAY
relax> relax_data.read(ri_id='NOE_750', ri_type='NOE', frq=750060000.0, file='NOE_750MHz.dat', dir=None, spin_id_col=None, mol_name_col=1, res_num_col=2, res_name_col=3, spin_num_col=4, spin_name_col=5, data_col=6, error_col=7, sep=None, spin_id=None)
Opening the file 'NOE_750MHz.dat' for reading.
The following 750.06 MHz NOE relaxation data with the ID 'NOE_750' has been loaded into the relax data store:
# Spin_ID Value Error
REMOVED FROM DISPLAY
relax> interatom.define(spin_id1='@N', spin_id2='@H', direct_bond=True, spin_selection=True, pipe=None)
Interatomic interactions are now defined for the following spins:
# Spin_ID_1 Spin_ID_2
'#TEMP:3@N' '#TEMP:3@H'
'#TEMP:4@N' '#TEMP:4@H'
'#TEMP:5@N' '#TEMP:5@H'
'#TEMP:6@N' '#TEMP:6@H'
'#TEMP:7@N' '#TEMP:7@H'
'#TEMP:8@N' '#TEMP:8@H'
'#TEMP:9@N' '#TEMP:9@H'
'#TEMP:10@N' '#TEMP:10@H'
'#TEMP:11@N' '#TEMP:11@H'
'#TEMP:13@N' '#TEMP:13@H'
'#TEMP:14@N' '#TEMP:14@H'
'#TEMP:15@N' '#TEMP:15@H'
'#TEMP:16@N' '#TEMP:16@H'
'#TEMP:17@N' '#TEMP:17@H'
'#TEMP:18@N' '#TEMP:18@H'
'#TEMP:19@N' '#TEMP:19@H'
'#TEMP:20@N' '#TEMP:20@H'
'#TEMP:21@N' '#TEMP:21@H'
'#TEMP:22@N' '#TEMP:22@H'
'#TEMP:23@N' '#TEMP:23@H'
'#TEMP:24@N' '#TEMP:24@H'
'#TEMP:25@N' '#TEMP:25@H'
'#TEMP:26@N' '#TEMP:26@H'
'#TEMP:27@N' '#TEMP:27@H'
'#TEMP:28@N' '#TEMP:28@H'
'#TEMP:29@N' '#TEMP:29@H'
'#TEMP:30@N' '#TEMP:30@H'
'#TEMP:31@N' '#TEMP:31@H'
'#TEMP:32@N' '#TEMP:32@H'
'#TEMP:33@N' '#TEMP:33@H'
'#TEMP:34@N' '#TEMP:34@H'
'#TEMP:35@N' '#TEMP:35@H'
'#TEMP:36@N' '#TEMP:36@H'
'#TEMP:37@N' '#TEMP:37@H'
'#TEMP:38@N' '#TEMP:38@H'
'#TEMP:39@N' '#TEMP:39@H'
'#TEMP:40@N' '#TEMP:40@H'
'#TEMP:41@N' '#TEMP:41@H'
'#TEMP:42@N' '#TEMP:42@H'
'#TEMP:43@N' '#TEMP:43@H'
'#TEMP:45@N' '#TEMP:45@H'
'#TEMP:46@N' '#TEMP:46@H'
'#TEMP:47@N' '#TEMP:47@H'
'#TEMP:48@N' '#TEMP:48@H'
'#TEMP:49@N' '#TEMP:49@H'
'#TEMP:50@N' '#TEMP:50@H'
'#TEMP:51@N' '#TEMP:51@H'
'#TEMP:52@N' '#TEMP:52@H'
'#TEMP:53@N' '#TEMP:53@H'
'#TEMP:54@N' '#TEMP:54@H'
'#TEMP:55@N' '#TEMP:55@H'
'#TEMP:56@N' '#TEMP:56@H'
'#TEMP:57@N' '#TEMP:57@H'
'#TEMP:58@N' '#TEMP:58@H'
'#TEMP:59@N' '#TEMP:59@H'
'#TEMP:60@N' '#TEMP:60@H'
'#TEMP:61@N' '#TEMP:61@H'
'#TEMP:62@N' '#TEMP:62@H'
'#TEMP:63@N' '#TEMP:63@H'
'#TEMP:64@N' '#TEMP:64@H'
'#TEMP:65@N' '#TEMP:65@H'
'#TEMP:66@N' '#TEMP:66@H'
'#TEMP:67@N' '#TEMP:67@H'
'#TEMP:68@N' '#TEMP:68@H'
'#TEMP:69@N' '#TEMP:69@H'
'#TEMP:70@N' '#TEMP:70@H'
'#TEMP:71@N' '#TEMP:71@H'
'#TEMP:72@N' '#TEMP:72@H'
'#TEMP:73@N' '#TEMP:73@H'
'#TEMP:74@N' '#TEMP:74@H'
'#TEMP:75@N' '#TEMP:75@H'
'#TEMP:76@N' '#TEMP:76@H'
'#TEMP:77@N' '#TEMP:77@H'
'#TEMP:78@N' '#TEMP:78@H'
'#TEMP:79@N' '#TEMP:79@H'
'#TEMP:80@N' '#TEMP:80@H'
'#TEMP:81@N' '#TEMP:81@H'
'#TEMP:82@N' '#TEMP:82@H'
'#TEMP:83@N' '#TEMP:83@H'
'#TEMP:84@N' '#TEMP:84@H'
'#TEMP:85@N' '#TEMP:85@H'
'#TEMP:87@N' '#TEMP:87@H'
'#TEMP:88@N' '#TEMP:88@H'
'#TEMP:89@N' '#TEMP:89@H'
'#TEMP:90@N' '#TEMP:90@H'
'#TEMP:91@N' '#TEMP:91@H'
'#TEMP:93@N' '#TEMP:93@H'
'#TEMP:94@N' '#TEMP:94@H'
'#TEMP:95@N' '#TEMP:95@H'
'#TEMP:96@N' '#TEMP:96@H'
'#TEMP:97@N' '#TEMP:97@H'
'#TEMP:98@N' '#TEMP:98@H'
'#TEMP:99@N' '#TEMP:99@H'
'#TEMP:100@N' '#TEMP:100@H'
'#TEMP:101@N' '#TEMP:101@H'
'#TEMP:102@N' '#TEMP:102@H'
'#TEMP:103@N' '#TEMP:103@H'
'#TEMP:104@N' '#TEMP:104@H'
'#TEMP:105@N' '#TEMP:105@H'
'#TEMP:106@N' '#TEMP:106@H'
'#TEMP:107@N' '#TEMP:107@H'
'#TEMP:108@N' '#TEMP:108@H'
'#TEMP:109@N' '#TEMP:109@H'
'#TEMP:110@N' '#TEMP:110@H'
'#TEMP:111@N' '#TEMP:111@H'
'#TEMP:112@N' '#TEMP:112@H'
'#TEMP:113@N' '#TEMP:113@H'
'#TEMP:114@N' '#TEMP:114@H'
'#TEMP:115@N' '#TEMP:115@H'
'#TEMP:116@N' '#TEMP:116@H'
'#TEMP:117@N' '#TEMP:117@H'
'#TEMP:118@N' '#TEMP:118@H'
'#TEMP:119@N' '#TEMP:119@H'
'#TEMP:120@N' '#TEMP:120@H'
'#TEMP:121@N' '#TEMP:121@H'
'#TEMP:122@N' '#TEMP:122@H'
'#TEMP:123@N' '#TEMP:123@H'
'#TEMP:124@N' '#TEMP:124@H'
'#TEMP:125@N' '#TEMP:125@H'
'#TEMP:127@N' '#TEMP:127@H'
'#TEMP:128@N' '#TEMP:128@H'
'#TEMP:129@N' '#TEMP:129@H'
'#TEMP:130@N' '#TEMP:130@H'
'#TEMP:131@N' '#TEMP:131@H'
'#TEMP:132@N' '#TEMP:132@H'
'#TEMP:133@N' '#TEMP:133@H'
'#TEMP:134@N' '#TEMP:134@H'
'#TEMP:136@N' '#TEMP:136@H'
'#TEMP:138@N' '#TEMP:138@H'
'#TEMP:139@N' '#TEMP:139@H'
'#TEMP:140@N' '#TEMP:140@H'
'#TEMP:141@N' '#TEMP:141@H'
'#TEMP:142@N' '#TEMP:142@H'
'#TEMP:143@N' '#TEMP:143@H'
'#TEMP:144@N' '#TEMP:144@H'
'#TEMP:145@N' '#TEMP:145@H'
'#TEMP:146@N' '#TEMP:146@H'
'#TEMP:147@N' '#TEMP:147@H'
'#TEMP:148@N' '#TEMP:148@H'
'#TEMP:149@N' '#TEMP:149@H'
'#TEMP:150@N' '#TEMP:150@H'
'#TEMP:151@N' '#TEMP:151@H'
'#TEMP:152@N' '#TEMP:152@H'
'#TEMP:153@N' '#TEMP:153@H'
'#TEMP:154@N' '#TEMP:154@H'
'#TEMP:155@N' '#TEMP:155@H'
'#TEMP:156@N' '#TEMP:156@H'
'#TEMP:157@N' '#TEMP:157@H'
'#TEMP:158@N' '#TEMP:158@H'
'#TEMP:159@N' '#TEMP:159@H'
relax> interatom.define(spin_id1='@NE1', spin_id2='@HE1', direct_bond=True, spin_selection=True, pipe=None)
Interatomic interactions are now defined for the following spins:
# Spin_ID_1 Spin_ID_2
'#TEMP:33@NE1' '#TEMP:33@HE1'
'#TEMP:48@NE1' '#TEMP:48@HE1'
'#TEMP:49@NE1' '#TEMP:49@HE1'
'#TEMP:59@NE1' '#TEMP:59@HE1'
'#TEMP:98@NE1' '#TEMP:98@HE1'
relax> interatom.set_dist(spin_id1='@N*', spin_id2='@H*', ave_dist=1.0200000000000001e-10, unit='meter')
The following averaged distances have been set:
# Spin_ID_1 Spin_ID_2 Ave_distance(meters)
'#TEMP:3@N' '#TEMP:3@H' 1.0200000000000001e-10
'#TEMP:4@N' '#TEMP:4@H' 1.0200000000000001e-10
'#TEMP:5@N' '#TEMP:5@H' 1.0200000000000001e-10
'#TEMP:6@N' '#TEMP:6@H' 1.0200000000000001e-10
'#TEMP:7@N' '#TEMP:7@H' 1.0200000000000001e-10
'#TEMP:8@N' '#TEMP:8@H' 1.0200000000000001e-10
'#TEMP:9@N' '#TEMP:9@H' 1.0200000000000001e-10
'#TEMP:10@N' '#TEMP:10@H' 1.0200000000000001e-10
'#TEMP:11@N' '#TEMP:11@H' 1.0200000000000001e-10
'#TEMP:13@N' '#TEMP:13@H' 1.0200000000000001e-10
'#TEMP:14@N' '#TEMP:14@H' 1.0200000000000001e-10
'#TEMP:15@N' '#TEMP:15@H' 1.0200000000000001e-10
'#TEMP:16@N' '#TEMP:16@H' 1.0200000000000001e-10
'#TEMP:17@N' '#TEMP:17@H' 1.0200000000000001e-10
'#TEMP:18@N' '#TEMP:18@H' 1.0200000000000001e-10
'#TEMP:19@N' '#TEMP:19@H' 1.0200000000000001e-10
'#TEMP:20@N' '#TEMP:20@H' 1.0200000000000001e-10
'#TEMP:21@N' '#TEMP:21@H' 1.0200000000000001e-10
'#TEMP:22@N' '#TEMP:22@H' 1.0200000000000001e-10
'#TEMP:23@N' '#TEMP:23@H' 1.0200000000000001e-10
'#TEMP:24@N' '#TEMP:24@H' 1.0200000000000001e-10
'#TEMP:25@N' '#TEMP:25@H' 1.0200000000000001e-10
'#TEMP:26@N' '#TEMP:26@H' 1.0200000000000001e-10
'#TEMP:27@N' '#TEMP:27@H' 1.0200000000000001e-10
'#TEMP:28@N' '#TEMP:28@H' 1.0200000000000001e-10
'#TEMP:29@N' '#TEMP:29@H' 1.0200000000000001e-10
'#TEMP:30@N' '#TEMP:30@H' 1.0200000000000001e-10
'#TEMP:31@N' '#TEMP:31@H' 1.0200000000000001e-10
'#TEMP:32@N' '#TEMP:32@H' 1.0200000000000001e-10
'#TEMP:33@N' '#TEMP:33@H' 1.0200000000000001e-10
'#TEMP:34@N' '#TEMP:34@H' 1.0200000000000001e-10
'#TEMP:35@N' '#TEMP:35@H' 1.0200000000000001e-10
'#TEMP:36@N' '#TEMP:36@H' 1.0200000000000001e-10
'#TEMP:37@N' '#TEMP:37@H' 1.0200000000000001e-10
'#TEMP:38@N' '#TEMP:38@H' 1.0200000000000001e-10
'#TEMP:39@N' '#TEMP:39@H' 1.0200000000000001e-10
'#TEMP:40@N' '#TEMP:40@H' 1.0200000000000001e-10
'#TEMP:41@N' '#TEMP:41@H' 1.0200000000000001e-10
'#TEMP:42@N' '#TEMP:42@H' 1.0200000000000001e-10
'#TEMP:43@N' '#TEMP:43@H' 1.0200000000000001e-10
'#TEMP:45@N' '#TEMP:45@H' 1.0200000000000001e-10
'#TEMP:46@N' '#TEMP:46@H' 1.0200000000000001e-10
'#TEMP:47@N' '#TEMP:47@H' 1.0200000000000001e-10
'#TEMP:48@N' '#TEMP:48@H' 1.0200000000000001e-10
'#TEMP:49@N' '#TEMP:49@H' 1.0200000000000001e-10
'#TEMP:50@N' '#TEMP:50@H' 1.0200000000000001e-10
'#TEMP:51@N' '#TEMP:51@H' 1.0200000000000001e-10
'#TEMP:52@N' '#TEMP:52@H' 1.0200000000000001e-10
'#TEMP:53@N' '#TEMP:53@H' 1.0200000000000001e-10
'#TEMP:54@N' '#TEMP:54@H' 1.0200000000000001e-10
'#TEMP:55@N' '#TEMP:55@H' 1.0200000000000001e-10
'#TEMP:56@N' '#TEMP:56@H' 1.0200000000000001e-10
'#TEMP:57@N' '#TEMP:57@H' 1.0200000000000001e-10
'#TEMP:58@N' '#TEMP:58@H' 1.0200000000000001e-10
'#TEMP:59@N' '#TEMP:59@H' 1.0200000000000001e-10
'#TEMP:60@N' '#TEMP:60@H' 1.0200000000000001e-10
'#TEMP:61@N' '#TEMP:61@H' 1.0200000000000001e-10
'#TEMP:62@N' '#TEMP:62@H' 1.0200000000000001e-10
'#TEMP:63@N' '#TEMP:63@H' 1.0200000000000001e-10
'#TEMP:64@N' '#TEMP:64@H' 1.0200000000000001e-10
'#TEMP:65@N' '#TEMP:65@H' 1.0200000000000001e-10
'#TEMP:66@N' '#TEMP:66@H' 1.0200000000000001e-10
'#TEMP:67@N' '#TEMP:67@H' 1.0200000000000001e-10
'#TEMP:68@N' '#TEMP:68@H' 1.0200000000000001e-10
'#TEMP:69@N' '#TEMP:69@H' 1.0200000000000001e-10
'#TEMP:70@N' '#TEMP:70@H' 1.0200000000000001e-10
'#TEMP:71@N' '#TEMP:71@H' 1.0200000000000001e-10
'#TEMP:72@N' '#TEMP:72@H' 1.0200000000000001e-10
'#TEMP:73@N' '#TEMP:73@H' 1.0200000000000001e-10
'#TEMP:74@N' '#TEMP:74@H' 1.0200000000000001e-10
'#TEMP:75@N' '#TEMP:75@H' 1.0200000000000001e-10
'#TEMP:76@N' '#TEMP:76@H' 1.0200000000000001e-10
'#TEMP:77@N' '#TEMP:77@H' 1.0200000000000001e-10
'#TEMP:78@N' '#TEMP:78@H' 1.0200000000000001e-10
'#TEMP:79@N' '#TEMP:79@H' 1.0200000000000001e-10
'#TEMP:80@N' '#TEMP:80@H' 1.0200000000000001e-10
'#TEMP:81@N' '#TEMP:81@H' 1.0200000000000001e-10
'#TEMP:82@N' '#TEMP:82@H' 1.0200000000000001e-10
'#TEMP:83@N' '#TEMP:83@H' 1.0200000000000001e-10
'#TEMP:84@N' '#TEMP:84@H' 1.0200000000000001e-10
'#TEMP:85@N' '#TEMP:85@H' 1.0200000000000001e-10
'#TEMP:87@N' '#TEMP:87@H' 1.0200000000000001e-10
'#TEMP:88@N' '#TEMP:88@H' 1.0200000000000001e-10
'#TEMP:89@N' '#TEMP:89@H' 1.0200000000000001e-10
'#TEMP:90@N' '#TEMP:90@H' 1.0200000000000001e-10
'#TEMP:91@N' '#TEMP:91@H' 1.0200000000000001e-10
'#TEMP:93@N' '#TEMP:93@H' 1.0200000000000001e-10
'#TEMP:94@N' '#TEMP:94@H' 1.0200000000000001e-10
'#TEMP:95@N' '#TEMP:95@H' 1.0200000000000001e-10
'#TEMP:96@N' '#TEMP:96@H' 1.0200000000000001e-10
'#TEMP:97@N' '#TEMP:97@H' 1.0200000000000001e-10
'#TEMP:98@N' '#TEMP:98@H' 1.0200000000000001e-10
'#TEMP:99@N' '#TEMP:99@H' 1.0200000000000001e-10
'#TEMP:100@N' '#TEMP:100@H' 1.0200000000000001e-10
'#TEMP:101@N' '#TEMP:101@H' 1.0200000000000001e-10
'#TEMP:102@N' '#TEMP:102@H' 1.0200000000000001e-10
'#TEMP:103@N' '#TEMP:103@H' 1.0200000000000001e-10
'#TEMP:104@N' '#TEMP:104@H' 1.0200000000000001e-10
'#TEMP:105@N' '#TEMP:105@H' 1.0200000000000001e-10
'#TEMP:106@N' '#TEMP:106@H' 1.0200000000000001e-10
'#TEMP:107@N' '#TEMP:107@H' 1.0200000000000001e-10
'#TEMP:108@N' '#TEMP:108@H' 1.0200000000000001e-10
'#TEMP:109@N' '#TEMP:109@H' 1.0200000000000001e-10
'#TEMP:110@N' '#TEMP:110@H' 1.0200000000000001e-10
'#TEMP:111@N' '#TEMP:111@H' 1.0200000000000001e-10
'#TEMP:112@N' '#TEMP:112@H' 1.0200000000000001e-10
'#TEMP:113@N' '#TEMP:113@H' 1.0200000000000001e-10
'#TEMP:114@N' '#TEMP:114@H' 1.0200000000000001e-10
'#TEMP:115@N' '#TEMP:115@H' 1.0200000000000001e-10
'#TEMP:116@N' '#TEMP:116@H' 1.0200000000000001e-10
'#TEMP:117@N' '#TEMP:117@H' 1.0200000000000001e-10
'#TEMP:118@N' '#TEMP:118@H' 1.0200000000000001e-10
'#TEMP:119@N' '#TEMP:119@H' 1.0200000000000001e-10
'#TEMP:120@N' '#TEMP:120@H' 1.0200000000000001e-10
'#TEMP:121@N' '#TEMP:121@H' 1.0200000000000001e-10
'#TEMP:122@N' '#TEMP:122@H' 1.0200000000000001e-10
'#TEMP:123@N' '#TEMP:123@H' 1.0200000000000001e-10
'#TEMP:124@N' '#TEMP:124@H' 1.0200000000000001e-10
'#TEMP:125@N' '#TEMP:125@H' 1.0200000000000001e-10
'#TEMP:127@N' '#TEMP:127@H' 1.0200000000000001e-10
'#TEMP:128@N' '#TEMP:128@H' 1.0200000000000001e-10
'#TEMP:129@N' '#TEMP:129@H' 1.0200000000000001e-10
'#TEMP:130@N' '#TEMP:130@H' 1.0200000000000001e-10
'#TEMP:131@N' '#TEMP:131@H' 1.0200000000000001e-10
'#TEMP:132@N' '#TEMP:132@H' 1.0200000000000001e-10
'#TEMP:133@N' '#TEMP:133@H' 1.0200000000000001e-10
'#TEMP:134@N' '#TEMP:134@H' 1.0200000000000001e-10
'#TEMP:136@N' '#TEMP:136@H' 1.0200000000000001e-10
'#TEMP:138@N' '#TEMP:138@H' 1.0200000000000001e-10
'#TEMP:139@N' '#TEMP:139@H' 1.0200000000000001e-10
'#TEMP:140@N' '#TEMP:140@H' 1.0200000000000001e-10
'#TEMP:141@N' '#TEMP:141@H' 1.0200000000000001e-10
'#TEMP:142@N' '#TEMP:142@H' 1.0200000000000001e-10
'#TEMP:143@N' '#TEMP:143@H' 1.0200000000000001e-10
'#TEMP:144@N' '#TEMP:144@H' 1.0200000000000001e-10
'#TEMP:145@N' '#TEMP:145@H' 1.0200000000000001e-10
'#TEMP:146@N' '#TEMP:146@H' 1.0200000000000001e-10
'#TEMP:147@N' '#TEMP:147@H' 1.0200000000000001e-10
'#TEMP:148@N' '#TEMP:148@H' 1.0200000000000001e-10
'#TEMP:149@N' '#TEMP:149@H' 1.0200000000000001e-10
'#TEMP:150@N' '#TEMP:150@H' 1.0200000000000001e-10
'#TEMP:151@N' '#TEMP:151@H' 1.0200000000000001e-10
'#TEMP:152@N' '#TEMP:152@H' 1.0200000000000001e-10
'#TEMP:153@N' '#TEMP:153@H' 1.0200000000000001e-10
'#TEMP:154@N' '#TEMP:154@H' 1.0200000000000001e-10
'#TEMP:155@N' '#TEMP:155@H' 1.0200000000000001e-10
'#TEMP:156@N' '#TEMP:156@H' 1.0200000000000001e-10
'#TEMP:157@N' '#TEMP:157@H' 1.0200000000000001e-10
'#TEMP:158@N' '#TEMP:158@H' 1.0200000000000001e-10
'#TEMP:159@N' '#TEMP:159@H' 1.0200000000000001e-10
'#TEMP:33@NE1' '#TEMP:33@HE1' 1.0200000000000001e-10
'#TEMP:48@NE1' '#TEMP:48@HE1' 1.0200000000000001e-10
'#TEMP:49@NE1' '#TEMP:49@HE1' 1.0200000000000001e-10
'#TEMP:59@NE1' '#TEMP:59@HE1' 1.0200000000000001e-10
'#TEMP:98@NE1' '#TEMP:98@HE1' 1.0200000000000001e-10
relax> interatom.unit_vectors(ave=True)
Averaging all vectors.
Calculated 1 N-H unit vector between the spins '#TEMP:3@N' and '#TEMP:3@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:4@N' and '#TEMP:4@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:5@N' and '#TEMP:5@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:6@N' and '#TEMP:6@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:7@N' and '#TEMP:7@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:8@N' and '#TEMP:8@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:9@N' and '#TEMP:9@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:10@N' and '#TEMP:10@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:11@N' and '#TEMP:11@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:13@N' and '#TEMP:13@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:14@N' and '#TEMP:14@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:15@N' and '#TEMP:15@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:16@N' and '#TEMP:16@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:17@N' and '#TEMP:17@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:18@N' and '#TEMP:18@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:19@N' and '#TEMP:19@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:20@N' and '#TEMP:20@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:21@N' and '#TEMP:21@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:22@N' and '#TEMP:22@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:23@N' and '#TEMP:23@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:24@N' and '#TEMP:24@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:25@N' and '#TEMP:25@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:26@N' and '#TEMP:26@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:27@N' and '#TEMP:27@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:28@N' and '#TEMP:28@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:29@N' and '#TEMP:29@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:30@N' and '#TEMP:30@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:31@N' and '#TEMP:31@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:32@N' and '#TEMP:32@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:33@N' and '#TEMP:33@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:34@N' and '#TEMP:34@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:35@N' and '#TEMP:35@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:36@N' and '#TEMP:36@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:37@N' and '#TEMP:37@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:38@N' and '#TEMP:38@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:39@N' and '#TEMP:39@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:40@N' and '#TEMP:40@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:41@N' and '#TEMP:41@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:42@N' and '#TEMP:42@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:43@N' and '#TEMP:43@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:45@N' and '#TEMP:45@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:46@N' and '#TEMP:46@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:47@N' and '#TEMP:47@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:48@N' and '#TEMP:48@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:49@N' and '#TEMP:49@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:50@N' and '#TEMP:50@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:51@N' and '#TEMP:51@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:52@N' and '#TEMP:52@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:53@N' and '#TEMP:53@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:54@N' and '#TEMP:54@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:55@N' and '#TEMP:55@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:56@N' and '#TEMP:56@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:57@N' and '#TEMP:57@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:58@N' and '#TEMP:58@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:59@N' and '#TEMP:59@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:60@N' and '#TEMP:60@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:61@N' and '#TEMP:61@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:62@N' and '#TEMP:62@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:63@N' and '#TEMP:63@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:64@N' and '#TEMP:64@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:65@N' and '#TEMP:65@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:66@N' and '#TEMP:66@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:67@N' and '#TEMP:67@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:68@N' and '#TEMP:68@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:69@N' and '#TEMP:69@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:70@N' and '#TEMP:70@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:71@N' and '#TEMP:71@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:72@N' and '#TEMP:72@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:73@N' and '#TEMP:73@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:74@N' and '#TEMP:74@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:75@N' and '#TEMP:75@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:76@N' and '#TEMP:76@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:77@N' and '#TEMP:77@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:78@N' and '#TEMP:78@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:79@N' and '#TEMP:79@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:80@N' and '#TEMP:80@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:81@N' and '#TEMP:81@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:82@N' and '#TEMP:82@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:83@N' and '#TEMP:83@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:84@N' and '#TEMP:84@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:85@N' and '#TEMP:85@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:87@N' and '#TEMP:87@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:88@N' and '#TEMP:88@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:89@N' and '#TEMP:89@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:90@N' and '#TEMP:90@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:91@N' and '#TEMP:91@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:93@N' and '#TEMP:93@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:94@N' and '#TEMP:94@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:95@N' and '#TEMP:95@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:96@N' and '#TEMP:96@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:97@N' and '#TEMP:97@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:98@N' and '#TEMP:98@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:99@N' and '#TEMP:99@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:100@N' and '#TEMP:100@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:101@N' and '#TEMP:101@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:102@N' and '#TEMP:102@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:103@N' and '#TEMP:103@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:104@N' and '#TEMP:104@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:105@N' and '#TEMP:105@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:106@N' and '#TEMP:106@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:107@N' and '#TEMP:107@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:108@N' and '#TEMP:108@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:109@N' and '#TEMP:109@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:110@N' and '#TEMP:110@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:111@N' and '#TEMP:111@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:112@N' and '#TEMP:112@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:113@N' and '#TEMP:113@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:114@N' and '#TEMP:114@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:115@N' and '#TEMP:115@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:116@N' and '#TEMP:116@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:117@N' and '#TEMP:117@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:118@N' and '#TEMP:118@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:119@N' and '#TEMP:119@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:120@N' and '#TEMP:120@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:121@N' and '#TEMP:121@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:122@N' and '#TEMP:122@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:123@N' and '#TEMP:123@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:124@N' and '#TEMP:124@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:125@N' and '#TEMP:125@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:127@N' and '#TEMP:127@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:128@N' and '#TEMP:128@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:129@N' and '#TEMP:129@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:130@N' and '#TEMP:130@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:131@N' and '#TEMP:131@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:132@N' and '#TEMP:132@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:133@N' and '#TEMP:133@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:134@N' and '#TEMP:134@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:136@N' and '#TEMP:136@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:138@N' and '#TEMP:138@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:139@N' and '#TEMP:139@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:140@N' and '#TEMP:140@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:141@N' and '#TEMP:141@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:142@N' and '#TEMP:142@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:143@N' and '#TEMP:143@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:144@N' and '#TEMP:144@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:145@N' and '#TEMP:145@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:146@N' and '#TEMP:146@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:147@N' and '#TEMP:147@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:148@N' and '#TEMP:148@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:149@N' and '#TEMP:149@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:150@N' and '#TEMP:150@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:151@N' and '#TEMP:151@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:152@N' and '#TEMP:152@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:153@N' and '#TEMP:153@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:154@N' and '#TEMP:154@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:155@N' and '#TEMP:155@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:156@N' and '#TEMP:156@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:157@N' and '#TEMP:157@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:158@N' and '#TEMP:158@H'.
Calculated 1 N-H unit vector between the spins '#TEMP:159@N' and '#TEMP:159@H'.
Calculated 1 NE1-HE1 unit vector between the spins '#TEMP:33@NE1' and '#TEMP:33@HE1'.
Calculated 1 NE1-HE1 unit vector between the spins '#TEMP:48@NE1' and '#TEMP:48@HE1'.
Calculated 1 NE1-HE1 unit vector between the spins '#TEMP:49@NE1' and '#TEMP:49@HE1'.
Calculated 1 NE1-HE1 unit vector between the spins '#TEMP:59@NE1' and '#TEMP:59@HE1'.
Calculated 1 NE1-HE1 unit vector between the spins '#TEMP:98@NE1' and '#TEMP:98@HE1'.
relax> value.set(val=-0.00017199999999999998, param='csa', index=0, spin_id='@N*', error=False, force=True)
|
03_save_state_inspect_GUI.py - Inspect data in GUI
The GUI can be a good place to inspect the setup and files.
Copy 02_read_data.py to 03_save_state_inspect_GUI.py and add:
See file content |
---|
# Analysis variables.
#####################
# The model-free models. Do not change these unless absolutely necessary, the protocol is likely to fail if these are changed.
MF_MODELS = ['m0', 'm1', 'm2', 'm3', 'm4', 'm5', 'm6', 'm7', 'm8', 'm9']
#MF_MODELS = ['m1', 'm2']
LOCAL_TM_MODELS = ['tm0', 'tm1', 'tm2', 'tm3', 'tm4', 'tm5', 'tm6', 'tm7', 'tm8', 'tm9']
# The grid search size (the number of increments per dimension).
GRID_INC = 11
# The optimisation technique. Standard is: min_algor='newton' : and cannot be changed in the GUI.
MIN_ALGOR = 'newton'
# The number of Monte Carlo simulations to be used for error analysis at the end of the analysis.
#MC_NUM = 500
MC_NUM = 20
# The diffusion model. Standard is 'Fully automated', which means: DIFF_MODEL=['local_tm', 'sphere', 'prolate', 'oblate', 'ellipsoid', 'final']
# 'local_tm', 'sphere', ''prolate', 'oblate', 'ellipsoid', or 'final'
#DIFF_MODEL = 'local_tm'
DIFF_MODEL = ['local_tm', 'sphere', 'prolate', 'oblate', 'ellipsoid', 'final']
# The maximum number of iterations for the global iteration. Set to None, then the algorithm iterates until convergence.
MAX_ITER = None
# Automatic looping over all rounds until convergence (must be a boolean value of True or False). Standard is: conv_loop=True : and cannot be changed in the GUI.
CONV_LOOP = True
# Change some minimise opt params.
# This goes into: minimise.execute(self.min_algor, func_tol=self.opt_func_tol, max_iter=self.opt_max_iterations)
#####################
#dAuvergne_protocol.opt_func_tol = 1e-5 # Standard: opt_func_tol = 1e-25
#dAuvergne_protocol.opt_max_iterations = 1000 # Standard: opt_max_iterations = int(1e7)
dAuvergne_protocol.opt_func_tol = 1e-10 # Standard: opt_func_tol = 1e-25
dAuvergne_protocol.opt_max_iterations = int(1e5) # Standard: opt_max_iterations = int(1e7)
#####################################
# The results dir.
var = 'result_03'
results_dir = os.getcwd() + os.sep + var
# Save the state before running. Open and check in GUI!
state.save(state=var+'_ini.bz2', dir=results_dir, force=True)
# To check in GUI
# relax -g
# File -> Open relax state
# In folder "result_03" open "result_03_ini.bz2"
# View -> Data pipe editor
# Right click on pipe, and select "Associate with a new auto-analysis"
|
Run with
relax 03_save_state_inspect_GUI.py -t 03_save_state_inspect_GUI.log
To check in GUI
- relax -g
- File -> Open relax state
- In folder "result_03" open "result_03_ini.bz2"
- View -> Data pipe editor
- Right click on pipe, and select "Associate with a new auto-analysis"
04_run_default_with_tolerance_lim.py - Try fast run
Now we try a fast run, to see if everything is setup
Copy 03_save_state_inspect_GUI.py to 04_run_default_with_tolerance_lim.py and modify last lines:
See file content |
---|
# The results dir.
var = 'result_04'
results_dir = os.getcwd() + os.sep + var
# Save the state before running. Open and check in GUI!
state.save(state=var+'_ini.bz2', dir=results_dir, force=True)
# To check in GUI
# relax -g
# File -> Open relax state
# In folder "result_03" open "result_03_ini.bz2"
# View -> Data pipe editor
# Right click on pipe, and select "Associate with a new auto-analysis"
dAuvergne_protocol(pipe_name=name, pipe_bundle=bundle_name, results_dir=results_dir, diff_model=DIFF_MODEL, mf_models=MF_MODELS, local_tm_models=LOCAL_TM_MODELS, grid_inc=GRID_INC, min_algor=MIN_ALGOR, mc_sim_num=MC_NUM, max_iter=MAX_ITER, conv_loop=CONV_LOOP)
|
Before running, is worth to note, which values are NOT set to default values in the GUI.
- dAuvergne_protocol.opt_func_tol = 1e-10 # Standard: opt_func_tol = 1e-25
- dAuvergne_protocol.opt_max_iterations = int(1e5) # Standard: opt_max_iterations = int(1e7)
These 2 values is used in the minfx python package, and is an instruction to the minimiser function, to continue changing parameter values, UNTIL either the difference in chi2 values between "2 steps" is less than 1e-10, OR if the number all steps is larger than 10^5. It's an instruction not to be tooooo pedantic, here in the exploration phase. When finalising for publication, these values should be set to their standard value.
- MC_NUM = 20
Number of Monte-Carlo simulations. The protocol will find optimum parameter values in this protocol, but error estimation will not be very reliable. Standard is 500.
We use tmux to make a terminal-session, we can get back to, if our own terminal connection get closed.
- start a new session: tmux
- re-attach a detached session: tmux attach
Run with
# Make terminal-session
tmux
relax 04_run_default_with_tolerance_lim.py -t 04_run_default_with_tolerance_lim.log
You can then in another terminal follow the logfile by
less +F 04_run_default_with_tolerance_lim.log
- To scroll up and down, use keyboard: Ctrl+c
- To return to follow mode, use keyboard: Shift+f
- To exit, use keyboard: Ctrl+c and then: q
05_run_def_MC20.py - Try normal run with MC 20
The inspection of the log of the previous run, it seems the prolate
cannot converge. It jumps between 2 chi2 values.
Maybe it is because of the NOT default values of optimization, to let us set
it back to default.
We have 4 CPU on our lab computers.
So let us assign 1 to a run normal settings, and only MC=20.
Copy 04_run_default_with_tolerance_lim.py to 05_run_def_MC20.py
cp 04_run_default_with_tolerance_lim.py 05_run_def_MC20.py
and modify last lines:
See file content |
---|
# The number of Monte Carlo simulations to be used for error analysis at the end of the analysis.
#MC_NUM = 500
MC_NUM = 20
# The diffusion model. Standard is 'Fully automated', which means: DIFF_MODEL=['local_tm', 'sphere', 'prolate', 'oblate', 'ellipsoid', 'final']
# 'local_tm', 'sphere', ''prolate', 'oblate', 'ellipsoid', or 'final'
#DIFF_MODEL = 'local_tm'
DIFF_MODEL = ['local_tm', 'sphere', 'prolate', 'oblate', 'ellipsoid', 'final']
# The maximum number of iterations for the global iteration. Set to None, then the algorithm iterates until convergence.
MAX_ITER = None
# Automatic looping over all rounds until convergence (must be a boolean value of True or False). Standard is: conv_loop=True : and cannot be changed in the GUI.
CONV_LOOP = True
# Change some minimise opt params.
# This goes into: minimise.execute(self.min_algor, func_tol=self.opt_func_tol, max_iter=self.opt_max_iterations)
#####################
#dAuvergne_protocol.opt_func_tol = 1e-5 # Standard: opt_func_tol = 1e-25
#dAuvergne_protocol.opt_max_iterations = 1000 # Standard: opt_max_iterations = int(1e7)
#dAuvergne_protocol.opt_func_tol = 1e-10 # Standard: opt_func_tol = 1e-25
#dAuvergne_protocol.opt_max_iterations = int(1e5) # Standard: opt_max_iterations = int(1e7)
#####################################
# The results dir.
var = 'result_05'
results_dir = os.getcwd() + os.sep + var
# Save the state before running. Open and check in GUI!
state.save(state=var+'_ini.bz2', dir=results_dir, force=True)
# To check in GUI
# relax -g
# File -> Open relax state
# In folder "result_03" open "result_03_ini.bz2"
# View -> Data pipe editor
# Right click on pipe, and select "Associate with a new auto-analysis"
dAuvergne_protocol(pipe_name=name, pipe_bundle=bundle_name, results_dir=results_dir, diff_model=DIFF_MODEL, mf_models=MF_MODELS, local_tm_models=LOCAL_TM_MODELS, grid_inc=GRID_INC, min_algor=MIN_ALGOR, mc_sim_num=MC_NUM, max_iter=MAX_ITER, conv_loop=CONV_LOOP)
|
- MC_NUM = 20
Number of Monte-Carlo simulations. The protocol will find optimum parameter values in this protocol, but error estimation will not be very reliable. Standard is 500.
We use tmux to make a terminal-session, we can get back to, if our own terminal connection get closed.
- start a new session: tmux
- re-attach a detached session: tmux attach
Run with
# Make terminal-session
tmux
relax 05_run_def_MC20.py -t 05_run_def_MC20.log
You can then in another terminal follow the logfile by
less +F 05_run_def_MC20.log
- To scroll up and down, use keyboard: Ctrl+c
- To return to follow mode, use keyboard: Shift+f
- To exit, use keyboard: Ctrl+c and then: q
06_run_def_MC20_MAX_ITER20.py - Try normal run with MC 20 and MAX_ITER 20
It looks like the prolate has problem with converging.
So let us try a run, where a maximum of 20 rounds of convergence is accepted.
Then hopefully, relax should continue to the other models, if prolate does not converge.
We have 4 CPU on our lab computers.
Let us assign another to a run normal settings, only MC=20 and MAX_ITER=20.
Copy 05_run_def_MC20.py to 06_run_def_MC20_MAX_ITER20.py
cp 05_run_def_MC20.py 06_run_def_MC20_MAX_ITER20.py
and modify last lines:
See file content |
---|
# The number of Monte Carlo simulations to be used for error analysis at the end of the analysis.
#MC_NUM = 500
MC_NUM = 20
# The diffusion model. Standard is 'Fully automated', which means: DIFF_MODEL=['local_tm', 'sphere', 'prolate', 'oblate', 'ellipsoid', 'final']
# 'local_tm', 'sphere', ''prolate', 'oblate', 'ellipsoid', or 'final'
#DIFF_MODEL = 'local_tm'
DIFF_MODEL = ['local_tm', 'sphere', 'prolate', 'oblate', 'ellipsoid', 'final']
# The maximum number of iterations for the global iteration. Set to None, then the algorithm iterates until convergence.
MAX_ITER = 20
# Automatic looping over all rounds until convergence (must be a boolean value of True or False). Standard is: conv_loop=True : and cannot be changed in the GUI.
CONV_LOOP = True
# Change some minimise opt params.
# This goes into: minimise.execute(self.min_algor, func_tol=self.opt_func_tol, max_iter=self.opt_max_iterations)
#####################
#dAuvergne_protocol.opt_func_tol = 1e-5 # Standard: opt_func_tol = 1e-25
#dAuvergne_protocol.opt_max_iterations = 1000 # Standard: opt_max_iterations = int(1e7)
#dAuvergne_protocol.opt_func_tol = 1e-10 # Standard: opt_func_tol = 1e-25
#dAuvergne_protocol.opt_max_iterations = int(1e5) # Standard: opt_max_iterations = int(1e7)
#####################################
# The results dir.
var = 'result_06'
results_dir = os.getcwd() + os.sep + var
# Save the state before running. Open and check in GUI!
state.save(state=var+'_ini.bz2', dir=results_dir, force=True)
# To check in GUI
# relax -g
# File -> Open relax state
# In folder "result_03" open "result_03_ini.bz2"
# View -> Data pipe editor
# Right click on pipe, and select "Associate with a new auto-analysis"
dAuvergne_protocol(pipe_name=name, pipe_bundle=bundle_name, results_dir=results_dir, diff_model=DIFF_MODEL, mf_models=MF_MODELS, local_tm_models=LOCAL_TM_MODELS, grid_inc=GRID_INC, min_algor=MIN_ALGOR, mc_sim_num=MC_NUM, max_iter=MAX_ITER, conv_loop=CONV_LOOP)
|
We use tmux to make a terminal-session, we can get back to, if our own terminal connection get closed.
- start a new session: tmux new -s relax06
- re-attach a detached session: tmux a -t relax06
Run with
# Make terminal-session
tmux new -s relax06
relax 06_run_def_MC20_MAX_ITER20.py -t 06_run_def_MC20_MAX_ITER20.log
06_check_intermediate.py - Inspection of 06 run
After running around 24H, it is in round 14 in the prolate.
Let's us try finalize on just the current available data.
Make a 06_check_intermediate.py file, with this content. We just want to finish, and see some results. Therefore also nr. of Monte-Carlo is set to a minimum.
MC=5
See file content |
---|
# Python module imports.
import os
# relax module imports.
from pipe_control import pipes
from auto_analyses.dauvergne_protocol import dAuvergne_protocol
# Analysis variables.
#####################
# The number of Monte Carlo simulations to be used for error analysis at the end of the analysis.
MC_NUM = 5
# The diffusion model. Standard is 'Fully automated', which means: DIFF_MODEL=['local_tm', 'sphere', 'prolate', 'oblate', 'ellipsoid', 'final']
# 'local_tm', 'sphere', ''prolate', 'oblate', 'ellipsoid', or 'final'
#DIFF_MODEL = ['local_tm', 'sphere', 'prolate', 'oblate', 'ellipsoid', 'final']
DIFF_MODEL = ['final']
# Read the state with the setup
# The results dir.
var = 'result_06'
results_dir = os.getcwd() + os.sep + var
# Load the state with setup data.
state.load(state=var+'_ini.bz2', dir=results_dir, force=True)
# Define write out
out = 'result_06_check_intermediate'
write_results_dir = os.getcwd() + os.sep + out
# Read the pipe info
pipe.display()
pipe_name = pipes.cdp_name()
pipe_bundle = pipes.get_bundle(pipe_name)
# Run protocol
dAuvergne_protocol(pipe_name=pipe_name, pipe_bundle=pipe_bundle,
results_dir=results_dir,
write_results_dir=write_results_dir,
diff_model=DIFF_MODEL,
mc_sim_num=MC_NUM)
|
Run with. This should take 20-30 min on 1 CPU.
# Make terminal-session
tmux new -s relax06_check
relax 06_check_intermediate.py -t 06_check_intermediate.log
Output from log file | ||||
---|---|---|---|---|
script = '06_check_intermediate.py'
----------------------------------------------------------------------------------------------------
# Python module imports.
import os
# relax module imports.
from pipe_control import pipes
from auto_analyses.dauvergne_protocol import dAuvergne_protocol
# Analysis variables.
#####################
# The number of Monte Carlo simulations to be used for error analysis at the end of the analysis.
MC_NUM = 5
# The diffusion model. Standard is 'Fully automated', which means: DIFF_MODEL=['local_tm', 'sphere', 'prolate', 'oblate', 'ellipsoid', 'final']
# 'local_tm', 'sphere', ''prolate', 'oblate', 'ellipsoid', or 'final'
#DIFF_MODEL = ['local_tm', 'sphere', 'prolate', 'oblate', 'ellipsoid', 'final']
DIFF_MODEL = ['final']
# Read the state with the setup
# The results dir.
var = 'result_06'
results_dir = os.getcwd() + os.sep + var
# Load the state with setup data.
state.load(state=var+'_ini.bz2', dir=results_dir, force=True)
# Define write out
out = 'result_06_check_intermediate'
write_results_dir = os.getcwd() + os.sep + out
# Read the pipe info
pipe.display()
pipe_name = pipes.cdp_name()
pipe_bundle = pipes.get_bundle(pipe_name)
# Run protocol
dAuvergne_protocol(pipe_name=pipe_name, pipe_bundle=pipe_bundle,
results_dir=results_dir,
write_results_dir=write_results_dir,
diff_model=DIFF_MODEL,
mc_sim_num=MC_NUM)
----------------------------------------------------------------------------------------------------
relax> state.load(state='result_06_ini.bz2', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06/result_06_ini.bz2' for reading.
relax> pipe.display()
# Data pipe name Data pipe type Bundle Current
'origin' mf 'mf (Sat Oct 14 16:05:51 2017)' *
===================================================
= The dauvergne_protocol model-free auto-analysis =
===================================================
-----------------------------------
- Auto-analysis variable checking -
-----------------------------------
=============
= Final run =
=============
-----------------------------
- Diffusion model selection -
-----------------------------
relax> pipe.create(pipe_name='local_tm - mf (Sat Oct 14 16:05:51 2017)', pipe_type='mf', bundle='mf (Sat Oct 14 16:05:51 2017)')
relax> results.read(file='results', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06/local_tm/aic')
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06/local_tm/aic/results.bz2' for reading.
----------------------------------------------
- Determining the next round of optimisation -
----------------------------------------------
Base model directory: /home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06//sphere
Round: 5
relax> pipe.create(pipe_name='sphere - mf (Sat Oct 14 16:05:51 2017)', pipe_type='mf', bundle='mf (Sat Oct 14 16:05:51 2017)')
relax> results.read(file='results', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06/sphere/round_4/opt')
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06/sphere/round_4/opt/results.bz2' for reading.
----------------------------------------------
- Determining the next round of optimisation -
----------------------------------------------
Base model directory: /home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06//prolate
Round: 15
relax> pipe.create(pipe_name='prolate - mf (Sat Oct 14 16:05:51 2017)', pipe_type='mf', bundle='mf (Sat Oct 14 16:05:51 2017)')
relax> results.read(file='results', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06/prolate/round_14/opt')
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06/prolate/round_14/opt/results.bz2' for reading.
relax> model_selection(method='AIC', modsel_pipe='final - mf (Sat Oct 14 16:05:51 2017)', bundle='mf (Sat Oct 14 16:05:51 2017)', pipes=['local_tm - mf (Sat Oct 14 16:05:51 2017)', 'sphere - mf (Sat Oct 14 16:05:51 2017)', 'prolate - mf (Sat Oct 14 16:05:51 2017)'])
AIC model selection.
Global model - all diffusion tensor parameters and spin specific model-free parameters.
# Data pipe Num_params_(k) Num_data_sets_(n) Chi2 Criterion
sphere - mf (Sat Oct 14 16:05:51 2017) 487 852 1183.60277 2157.60277
prolate - mf (Sat Oct 14 16:05:51 2017) 501 852 866.38070 1868.38070
The model from the data pipe 'prolate - mf (Sat Oct 14 16:05:51 2017)' has been selected.
---------------------------
- Monte Carlo simulations -
---------------------------
relax> fix(element='diff', fixed=True)
relax> monte_carlo.setup(number=5)
relax> monte_carlo.create_data(method='back_calc', distribution='measured', fixed_error=None)
relax> monte_carlo.initial_values()
relax> minimise.execute(min_algor='newton', line_search=None, hessian_mod=None, hessian_type=None, func_tol=1e-25, grad_tol=None, max_iter=10000000, constraints=True, scaling=True, verbosity=1)
Over-fit spin deselection:
No spins have been deselected.
Simulation 1
Simulation 2
Simulation 3
Simulation 4
Simulation 5
relax> eliminate(function=None, args=None)
Data pipe 'final - mf (Sat Oct 14 16:05:51 2017)': The ts value of 2.589e-08 is greater than 1.9417e-08, eliminating simulation 3 of spin system '#TEMP:37@N'.
Data pipe 'final - mf (Sat Oct 14 16:05:51 2017)': The ts value of 2.589e-08 is greater than 1.9417e-08, eliminating simulation 0 of spin system '#TEMP:49@NE1'.
Data pipe 'final - mf (Sat Oct 14 16:05:51 2017)': The ts value of 2.589e-08 is greater than 1.9417e-08, eliminating simulation 1 of spin system '#TEMP:49@NE1'.
Data pipe 'final - mf (Sat Oct 14 16:05:51 2017)': The ts value of 2.589e-08 is greater than 1.9417e-08, eliminating simulation 1 of spin system '#TEMP:59@N'.
Data pipe 'final - mf (Sat Oct 14 16:05:51 2017)': The ts value of 2.589e-08 is greater than 1.9417e-08, eliminating simulation 4 of spin system '#TEMP:62@N'.
Data pipe 'final - mf (Sat Oct 14 16:05:51 2017)': The ts value of 2.589e-08 is greater than 1.9417e-08, eliminating simulation 0 of spin system '#TEMP:80@N'.
Data pipe 'final - mf (Sat Oct 14 16:05:51 2017)': The ts value of 2.589e-08 is greater than 1.9417e-08, eliminating simulation 2 of spin system '#TEMP:80@N'.
Data pipe 'final - mf (Sat Oct 14 16:05:51 2017)': The ts value of 2.589e-08 is greater than 1.9417e-08, eliminating simulation 2 of spin system '#TEMP:87@N'.
Data pipe 'final - mf (Sat Oct 14 16:05:51 2017)': The ts value of 2.589e-08 is greater than 1.9417e-08, eliminating simulation 0 of spin system '#TEMP:98@NE1'.
Data pipe 'final - mf (Sat Oct 14 16:05:51 2017)': The ts value of 2.2074e-08 is greater than 1.9417e-08, eliminating simulation 1 of spin system '#TEMP:98@NE1'.
Data pipe 'final - mf (Sat Oct 14 16:05:51 2017)': The ts value of 2.589e-08 is greater than 1.9417e-08, eliminating simulation 2 of spin system '#TEMP:98@NE1'.
Data pipe 'final - mf (Sat Oct 14 16:05:51 2017)': The ts value of 2.589e-08 is greater than 1.9417e-08, eliminating simulation 1 of spin system '#TEMP:108@N'.
Data pipe 'final - mf (Sat Oct 14 16:05:51 2017)': The ts value of 2.589e-08 is greater than 1.9417e-08, eliminating simulation 3 of spin system '#TEMP:108@N'.
Data pipe 'final - mf (Sat Oct 14 16:05:51 2017)': The ts value of 2.589e-08 is greater than 1.9417e-08, eliminating simulation 1 of spin system '#TEMP:123@N'.
relax> monte_carlo.error_analysis()
-----------------------------
- Writing the final results -
-----------------------------
relax> results.write(file='results', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final', compress_type=1, force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/results.bz2' for writing.
relax> grace.write(x_data_type='res_num', y_data_type='s2', spin_id=None, plot_data='value', norm_type='first', file='s2.agr', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace', force=True, norm=False)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace/s2.agr' for writing.
relax> grace.write(x_data_type='res_num', y_data_type='s2f', spin_id=None, plot_data='value', norm_type='first', file='s2f.agr', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace', force=True, norm=False)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace/s2f.agr' for writing.
relax> grace.write(x_data_type='res_num', y_data_type='s2s', spin_id=None, plot_data='value', norm_type='first', file='s2s.agr', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace', force=True, norm=False)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace/s2s.agr' for writing.
relax> grace.write(x_data_type='res_num', y_data_type='te', spin_id=None, plot_data='value', norm_type='first', file='te.agr', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace', force=True, norm=False)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace/te.agr' for writing.
relax> grace.write(x_data_type='res_num', y_data_type='tf', spin_id=None, plot_data='value', norm_type='first', file='tf.agr', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace', force=True, norm=False)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace/tf.agr' for writing.
relax> grace.write(x_data_type='res_num', y_data_type='ts', spin_id=None, plot_data='value', norm_type='first', file='ts.agr', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace', force=True, norm=False)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace/ts.agr' for writing.
relax> grace.write(x_data_type='res_num', y_data_type='rex', spin_id=None, plot_data='value', norm_type='first', file='rex.agr', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace', force=True, norm=False)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace/rex.agr' for writing.
relax> grace.write(x_data_type='s2', y_data_type='te', spin_id=None, plot_data='value', norm_type='first', file='s2_vs_te.agr', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace', force=True, norm=False)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace/s2_vs_te.agr' for writing.
relax> grace.write(x_data_type='s2', y_data_type='rex', spin_id=None, plot_data='value', norm_type='first', file='s2_vs_rex.agr', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace', force=True, norm=False)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace/s2_vs_rex.agr' for writing.
relax> grace.write(x_data_type='te', y_data_type='rex', spin_id=None, plot_data='value', norm_type='first', file='te_vs_rex.agr', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace', force=True, norm=False)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/grace/te_vs_rex.agr' for writing.
relax> value.write(param='s2', file='s2.txt', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final', scaling=1.0, comment=None, bc=False, force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/s2.txt' for writing.
relax> value.write(param='s2f', file='s2f.txt', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final', scaling=1.0, comment=None, bc=False, force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/s2f.txt' for writing.
relax> value.write(param='s2s', file='s2s.txt', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final', scaling=1.0, comment=None, bc=False, force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/s2s.txt' for writing.
relax> value.write(param='te', file='te.txt', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final', scaling=1.0, comment=None, bc=False, force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/te.txt' for writing.
relax> value.write(param='tf', file='tf.txt', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final', scaling=1.0, comment=None, bc=False, force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/tf.txt' for writing.
relax> value.write(param='ts', file='ts.txt', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final', scaling=1.0, comment=None, bc=False, force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/ts.txt' for writing.
relax> value.write(param='rex', file='rex.txt', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final', scaling=1.0, comment=None, bc=False, force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/rex.txt' for writing.
relax> value.write(param='local_tm', file='local_tm.txt', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final', scaling=1.0, comment=None, bc=False, force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/local_tm.txt' for writing.
relax> value.write(param='rex', file='rex_600.txt', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final', scaling=1.4220285075686234e+19, comment='This is the Rex value with units rad.s^-1 scaled to a magnetic field strength of 600.17 MHz.', bc=False, force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/rex_600.txt' for writing.
relax> value.write(param='rex', file='rex_750.txt', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final', scaling=2.221016310215775e+19, comment='This is the Rex value with units rad.s^-1 scaled to a magnetic field strength of 750.06 MHz.', bc=False, force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/rex_750.txt' for writing.
relax> pymol.macro_write(data_type='s2', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol/s2.pml' for writing.
relax> pymol.macro_write(data_type='s2f', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol/s2f.pml' for writing.
relax> pymol.macro_write(data_type='s2s', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol/s2s.pml' for writing.
relax> pymol.macro_write(data_type='amp_fast', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol/amp_fast.pml' for writing.
relax> pymol.macro_write(data_type='amp_slow', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol/amp_slow.pml' for writing.
relax> pymol.macro_write(data_type='te', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol/te.pml' for writing.
relax> pymol.macro_write(data_type='tf', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol/tf.pml' for writing.
relax> pymol.macro_write(data_type='ts', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol/ts.pml' for writing.
relax> pymol.macro_write(data_type='time_fast', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol/time_fast.pml' for writing.
relax> pymol.macro_write(data_type='time_slow', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol/time_slow.pml' for writing.
relax> pymol.macro_write(data_type='rex', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/pymol/rex.pml' for writing.
relax> molmol.macro_write(data_type='s2', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol/s2.mac' for writing.
relax> molmol.macro_write(data_type='s2f', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol/s2f.mac' for writing.
relax> molmol.macro_write(data_type='s2s', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol/s2s.mac' for writing.
relax> molmol.macro_write(data_type='amp_fast', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol/amp_fast.mac' for writing.
relax> molmol.macro_write(data_type='amp_slow', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol/amp_slow.mac' for writing.
relax> molmol.macro_write(data_type='te', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol/te.mac' for writing.
relax> molmol.macro_write(data_type='tf', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol/tf.mac' for writing.
relax> molmol.macro_write(data_type='ts', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol/ts.mac' for writing.
relax> molmol.macro_write(data_type='time_fast', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol/time_fast.mac' for writing.
relax> molmol.macro_write(data_type='time_slow', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol/time_slow.mac' for writing.
relax> molmol.macro_write(data_type='rex', style='classic', colour_start_name=None, colour_start_rgb=None, colour_end_name=None, colour_end_rgb=None, colour_list=None, file=None, dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol', force=True)
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/molmol/rex.mac' for writing.
relax> structure.create_diff_tensor_pdb(scale=1.8e-06, file='tensor.pdb', dir='/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final', force=True)
RelaxWarning: Skipping the atom '#TEMP:5000@2652' as the element type cannot be determined.
RelaxWarning: Skipping the atom '#TEMP:5000@2654' as the element type cannot be determined.
RelaxWarning: Skipping the atom '#TEMP:5000@2655' as the element type cannot be determined.
RelaxWarning: Skipping the atom '#TEMP:5000@2656' as the element type cannot be determined.
Calculating the centre of mass.
Total mass: M = 19519.062475000414
Centre of mass: R = array([ 105.873830231605737, 12.610471918087326, 6.411861132232598])
Generating the geometric object.
Creating the uniform vector distribution.
Generating the unique axis of the diffusion tensor.
Scaling factor: 1.8e-06
Dpar vector (scaled + shifted to origin): array([ 92.410990503141932, 32.515322931021018, -7.142302325670743])
Creating the MC simulation vectors.
Generating the PDB file.
Opening the file '/home/username/Desktop/try_relax/20171010_model_free_HADDOCK/result_06_check_intermediate/final/tensor.pdb' for writing.
Creating the PDB records
REMARK
HET
HETNAM
FORMUL
ATOM, HETATM, TER
CONECT
MASTER
END
Create input for other programsRelax can create input files to other program, to help verify the results.
To run on HaddockHave a look here, how to get standalone python Anaconda linux. Also have a look here OpenMPI. # SSH in
ssh haddock
# Test with shell
mpirun -np 6 echo "hello world"
# Test with python
mpirun -np 6 python -m mpi4py helloworld
# Test with relax
mpirun -np 6 relax --multi='mpi4py'
# Look for: Processor fabric: MPI 2.2 running via mpi4py with 5 slave processors & 1 master. Using MPICH2 1.4.1.
Now we run 04_run_default_with_tolerance_lim.py with more power!
# Make terminal-session
tmux
# Start relax
mpirun -np 20 relax --multi='mpi4py' 04_run_default_with_tolerance_lim.py -t 04_run_default_with_tolerance_lim.log
Useful commands to log fileWhile the analysis is running, these commands could be used to check the logfile for errors ### Check convergence
# For chi2
cat 04_run_default_with_tolerance_lim.log | grep -A 10 "Chi-squared test:"
# For other tests
cat 04_run_default_with_tolerance_lim.log | grep -A 10 "Identical "
cat 04_run_default_with_tolerance_lim.log | grep -A 10 "Identical model-free models test:"
cat 04_run_default_with_tolerance_lim.log | grep -A 10 "Identical diffusion tensor parameter test:"
cat 04_run_default_with_tolerance_lim.log | grep -A 10 "Identical model-free parameter test:"
# To look for not converged errors
# For chi2
cat 04_run_default_with_tolerance_lim.log | grep -B 7 "The chi-squared value has not converged."
# For other tests
cat 04_run_default_with_tolerance_lim.log | grep -B 7 " have not converged."
cat 04_run_default_with_tolerance_lim.log | grep -B 7 "The model-free models have not converged."
cat 04_run_default_with_tolerance_lim.log | grep -B 7 "The diffusion parameters have not converged."
cat 04_run_default_with_tolerance_lim.log | grep -B 7 "The model-free parameters have not converged."
You can then inspect the logfile by less: 10-tips for less less 04_run_default_with_tolerance_lim.log
To find pattern: We have to escape with \ for special character like: ()[] etc. # Search forward
/Value \(iter 14\)
/The chi-squared value has not converged
n or N – for next match in forward / previous match in backward
rsync filesrsync files after completion to SauronWhen a run is completed, then sync files to Sauron file server. Make a rsync_to_sbinlab.sh file with content
rsync files from BIO to home macTo inspect from home mac. Make a rsync_from_bio_to_home.sh file with content
About the protocolModel I - 'local_tm' Model II - 'sphere'
Model III - 'prolate' Model IV -'oblate' Model V - 'ellipsoid' 'final' See also |