Regarding a problem when checking out the trajectory figure by gmx_MMPBSA.

[陳冠宇]

Dear Sir,

I have a problem when I going to check out the trajectory figure by gmx_MMPBSA.

The system suddenly closes the analysis window and then shows the error information as below. I can't understand the meaning of this error information. How can I do something the solving the error?

I am looking forward to hearing from you soon.

Thank you 

Sincerely,

Mark 

-----

(gmxMMPBSA) markchen@markchen-System-Product-Name:~/myprograms/gmxMMPBSA/gmx_MMPBSA_test/examples$ gmx_MMPBSA_ana -r
Not mol ligand in etype mutant-normal > model gb
Not etype decomp_normal in data
Not etype decomp_normal in data
Not etype decomp_normal in data
Not etype decomp_normal in data
/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/seaborn/relational.py:438: FutureWarning: Not prepending group keys to the result index of transform-like apply. In the future, the group keys will be included in the index, regardless of whether the applied function returns a like-indexed object.
To preserve the previous behavior, use

    >>> .groupby(..., group_keys=False)

To adopt the future behavior and silence this warning, use

    >>> .groupby(..., group_keys=True)
  sub_data = grouped.apply(agg, other).reset_index()
Traceback (most recent call last):
  File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/analyzer/customitem.py", line 371, in fn_btn_group
    self.plotting_line(checked)
  File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/analyzer/customitem.py", line 398, in plotting_line
    self.lp_subw = LineChart(line_plot_data, self.line_chart_action, options=options, item_parent=self)
  File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/analyzer/plots.py", line 222, in __init__
    moving_avg = sns.lineplot(data=self.data.rolling(window, min_periods=min_periods).mean(),
  File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/seaborn/relational.py", line 639, in lineplot
    p.plot(ax, kwargs)
  File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/seaborn/relational.py", line 438, in plot
    sub_data = grouped.apply(agg, other).reset_index()
  File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/util/_decorators.py", line 317, in wrapper
    return func(*args, **kwargs)
  File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/core/frame.py", line 6353, in reset_index
    new_obj.insert(
  File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/core/frame.py", line 4807, in insert
    raise ValueError(f"cannot insert {column}, already exists")
ValueError: cannot insert x, already exists

[Mario Sergio Valdes]

Did you recently install gmx_MMPBSA? This may be because of incompatibility with the latest version of seaborn. 

[陳冠宇]

Dear Sir,

Yes, I installed gmx-MMPBSA at yesterday. How can I do to fix or solve this problem?

Looking forward to hearing from you soon.

Thank you.

Sincerely 

Mark

Sent from my iPhone

On Sep 30, 2022, at 22:59, Mario Sergio Valdes <mariosergi...@gmail.com> wrote:

Did you recently install gmx_MMPBSA? This may be because of incompatibility with the latest version of seaborn. 

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[Mario Sergio Valdes]

Please, reinstall seaborn as follow:

python -m pip install "seaborn<0.12" -U

Let me know if work for you

[陳冠宇]

Dear Sir,

Thank you for your information. 

Applying the command you provided. The problem is solved. 

Thank you

Sincerely,

Mark

感謝您

     

冠宇 敬上

***********************************

Mark, Guan-Yu Chen (陳冠宇) 

中國醫藥大學附設醫院 1JG1醫研部中醫藥研究發展中心

China Medicine Research and Development Center

China Medical University Hospital

Taiwan

Tel: +886-4-22053366 ext. 3316/5711

E-mail: markchen19822001(at)gmail.com 

E-mail: markchen19822001(at)yahoo.com.tw

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Mario Sergio Valdes <mariosergi...@gmail.com> 於 2022年10月1日 週六 上午9:25寫道：

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