LVE Tutorial: Command Line

Hint

Tutorial command line (CL) files can be found in the tests/ folder. They can be run in batch mode or in interactive mode.

  • To run them in interactive mode, introduce the lines in the file (except the comments, which start with # and the line console batch) one by one and wait for the results.

  • To run them in batch mode, you can execute the tutorial of your choice, e.g.:

    RepTateCL.py -b < tutorial/TEST_WLFShift.txt # Linux or Mac
    

    or:

    RepTateCL.py -b < tutorial\TEST_WLFShift.txt # Windows
    

(the difference is the use of backslash \ instead of slash /) and the output will be shown in the command line. In batch mode, no graphs or plots are shown.

Likhtman-McLeish theory

Prediction of LVE data of linear polymer melts

  1. Start RepTate and create LVE Application:

    > RepTate.py
    RepTate Version 0.9.3 - 20180719 command processor
    help [command] for instructions
    TAB for completions
    RepTate> new LVE
    RepTate/LVE1/DataSet01>
    
  2. Add files to the dataset (master curve tts files, see Data Files):

    RepTate/LVE1/DataSet01> open data/PI_LINEAR/PI_13.5k_T-35.tts
    RepTate/LVE1/DataSet01> open data/PI_LINEAR/PI_23.4k_T-35.tts
    RepTate/LVE1/DataSet01> open data/PI_LINEAR/PI_33.6k_T-35.tts
    RepTate/LVE1/DataSet01> open data/PI_LINEAR/PI_94.9k_T-35.tts
    RepTate/LVE1/DataSet01> open data/PI_LINEAR/PI_225.9k_T-35.tts
    RepTate/LVE1/DataSet01> open data/PI_LINEAR/PI_483.1k_T-35.tts
    RepTate/LVE1/DataSet01> open data/PI_LINEAR/PI_634.5k_T-35.tts
    RepTate/LVE1/DataSet01> open data/PI_LINEAR/PI_1131k_T-35.tts
    
  3. Plot the files using the default LVE Application view:

    RepTate/LVE1/DataSet01> plot
    
Empty Graph window
  1. View the legend. By default, the legend shows the most important file parameters, according to the corresponding file type:

    RepTate/LVE1/DataSet01> legend
    
PI_LVE_legend
  1. Create new theory (calculation is done with default parameter values):

    RepTate/LVE1/DataSet01> theory_new Likhtman-McLeish
    

    The output is:

    CITE: Likhtman A.E. and McLeish T.C.B., Macromolecules 2002, 35, 6332-6343
    File               Error (RSS)        # Pts
    PI_13.5k_T-35      24                 130
    PI_23.4k_T-35      23.84              188
    PI_33.6k_T-35      22.61              196
    PI_94.9k_T-35      14.12              340
    PI_225.9k_T-35     12.85              472
    PI_483.1k_T-35     10.16              340
    PI_634.5k_T-35     9.154              318
    PI_1131k_T-35      7.868              360
    
    TOTAL ERROR:       13.695 (2344 Pts)
    Bayesian IC:       6157.5
    
    ---Calculated in 0.*** seconds---
    
    CITE: Likhtman A.E. and McLeish T.C.B., Macromolecules 2002, 35, 6332-6343
    
  2. Fit the theory to the data files:

    RepTate/LVE1/DataSet01/Likhtman-McLeish01> fit
    

    The output is:

    Parameter Fitting
    Initial Error      Final Error
    32100              9.82695
    
    109 function evaluations
    Parameter          Value ± Error
    Ge                 5.048e+05 ± 3712
    Me                 4.399 ± 0.0156
    cnu                0.1
    taue               0.06316 ± 0.0009558
    
    File               Error (RSS)        # Pts
    PI_13.5k_T-35      0.005755           130
    PI_23.4k_T-35      0.003463           188
    PI_33.6k_T-35      0.004004           196
    PI_94.9k_T-35      0.002877           340
    PI_225.9k_T-35     0.005907           472
    PI_483.1k_T-35     0.004262           340
    PI_634.5k_T-35     0.004233           318
    PI_1131k_T-35      0.003005           360
    
    TOTAL ERROR:    0.0041924 (2344 Pts)
    Bayesian IC:       -12809
    
    ---Fitted in 0.*** seconds---
    
    CITE: Likhtman A.E. and McLeish T.C.B., Macromolecules 2002, 35, 6332-6343
    
PI_LVE_fit
  1. Save theory predictions. Files with extension _TH.tts are saved in the same folder as the experimental data.:

    RepTate/LVE1/DataSet01/Likhtman-McLeish01> save
    

    The output is:

    Saving prediction of Likhtman-McLeish theory
    
  2. Exit RepTate (the y answer is needed):

    RepTate/LVE1/DataSet01/Likhtman-McLeish01> quit
    

Fit Maxwell modes to LVE

  1. Create LVE Application:

    RepTate> new LVE
    
  2. Add files to the dataset (master curve tts files):

    RepTate/LVE1/DataSet01> open data/PI_LINEAR/PI_483.1k_T-35.tts
    
  3. Plot the files using the default LVE Application view:

    RepTate/LVE1/DataSet01> plot
    
  4. Create new theory:

    RepTate/LVE1/DataSet01> theory_new Maxwell Modes
    

    The output is:

    File               Error (RSS)        # Pts
    PI_483.1k_T-35     0.2345             340
    
    TOTAL ERROR:      0.23451 (340 Pts)
    Bayesian IC:      -428.98
    
    ---Calculated in 0.*** seconds---
    
Graph window
  1. If needed, change the xrange for the fitting (with respect to the current view):

    RepTate/LVE1/DataSet01/Maxwell Modes01> xrange -8 -3
    
  2. Change the number of Maxwell modes:

    RepTate/LVE1/DataSet01/Maxwell Modes01> nmodes=5
    
  3. Fit the theory to the data files, type:

    RepTate/LVE1/DataSet01/Maxwell Modes01> fit
    

    The output is:

    Parameter Fitting
    xrange=[-8, -3]
    Initial Error      Final Error
    22.4319            0.0968955
    
    199 function evaluations
    Parameter          Value ± Error
    logG00             3.321 ± 0.1082
    logG01             5.214 ± 0.01484
    logG02             4.939 ± 0.02791
    logG03             4.701 ± 0.05387
    logG04             4.655 ± 0.1762
    logwmax            -2.405 ± 0.1406
    logwmin            -6.136 ± 0.04819
    nmodes             5
    
    File               Error (RSS)        # Pts
    PI_483.1k_T-35     0.0005569          174
    
    TOTAL ERROR:   0.00055687 (174 Pts)
    Bayesian IC:      -1267.7
    
    ---Fitted in 0.*** seconds---
    
Graph window
  1. Save theory predictions:

    RepTate/LVE1/DataSet01/Maxwell Modes01> save
    
  2. Exit RepTate (the y answer is needed):

    RepTate/LVE1/DataSet01/Maxwell Modes01> quit