Commit 84114dfe authored by Tung, Chi-Huan's avatar Tung, Chi-Huan
Browse files

test toolfile inputs

parent 99dee52e

galaxy/tools/neutrons/mlsans_fit_Yukawa_sq.xml

+7 −7
Original line number Diff line number Diff line 
<tool id="mlsans_fit_Yukawa_sq" name="fit_IQ"  profile="22.04" version="0.1.1">

  <description></description>

    <requirements>

        <container type="docker">code.ornl.gov:4567/ndip/tool-sources/ml-assisted-sans-data-analysis/plot_iq:0.1</container>

        <container type="docker">code.ornl.gov:4567/ndip/tool-sources/ml-assisted-sans-data-analysis/fit_yukawa_sq:99dee52e</container>

    </requirements>

    <command detect_errors="exit_code"><![CDATA[

        python3 /src/plotiq.py -i $input $C $I_inc $sigma $d_sigma $phi $kappa $A 

        python3 /src/curvefit.py -i $input $C $I_inc $sigma $d_sigma $phi $kappa $A 

    ]]></command>

    <inputs>

        <param name="input" type="data" optional="false" label="ASCII data"/>
@@ -17,10 +17,10 @@ 
        <param name="A" type="text" value="10, 1, 20" label="βA" optional="false" help="Repulsion strength"/>

    </inputs>

	

    <!-- <outputs>

    <outputs>

        <data name="output" format="png" label="LogLog Plot">

        </data>

    </outputs> -->

    </outputs>

    <help><![CDATA[

        Fit the input I(Q) curve

]]></help>

src/curvefit.py

+1 −0
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@@ -4,6 +4,7 @@ import scipy.interpolate as interp 
from scipy.signal import savgol_filter

from lmfit import Minimizer, Parameters, create_params, report_fit, Model

import os

import sys



from SQ_NN import SQ_NN, SQ_NN_tf, Decoder_aug

QD = (np.arange(100)+1)*0.2