Merge branch 'test_coupled_parameters' into 'master'

        linear: [0.000, 0.010]

    sld: 

        linear: [-0.56, 8.00]

        #log: [0.0, 1.0]

    sld_solvent: 

        linear: [-0.56, 6.38]

        #coupled: [sld]

        #linear: [1.0, 2.0]

        log: [1.0, 2.0]

        coupled: [sld]

    radius: 

        linear: [50.0, 300.0] 

        polydispersity:

r"""

sas_temper

test_coupled_params.py:  code for testing parameters that are coupled  

This is intended for the "tests" folder.  

Oak Ridge National Laboratory, 2020

"""

import sys

import sas_temper.sas_temper_config as sa_config

import sas_temper.parse_conf as parse_conf

import sas_temper.modelconfig as modelconfig

import sas_temper.param as param

import sas_temper.polydispersity as polydispersity

import sas_temper.sas_temper_engine as engine

def main():

    if len(sys.argv) < 2:

        raise Exception("No configuration file specified")

    # this now works like the main function in __main__.py

    sasTemperConf, modelConf = parse_conf.parse_config(sys.argv[1])

    print("the input data file is " + str(sasTemperConf.datafile))

    print("    to be fit over q = " + str(sasTemperConf.qmin) + " to " + str(sasTemperConf.qmax))

    print("the output filename base is " + str(sasTemperConf.output))

    print("")

    print("The parameters for the simulated annealing:")

    print("     temperatures: " + str(sasTemperConf.temperatures))

    print("     temperature_rate: " + str(sasTemperConf.temp_rate))

    print("     parameter_rate: " + str(sasTemperConf.param_rate))

    print("     iterations: " + str(sasTemperConf.iterations))

    print("     models to generate: " + str(sasTemperConf.models))

    print("")

    print("The model that will be used for the data:")

    print("     name:  " + str(modelConf.name))

    print("     category:  " + str(modelConf.category))

    for i,p in enumerate(modelConf.params):

        print("\t\tparameters name:  " + str(p.name) + " kind: " + str(p.kind))

        if p.kind in ["fixed"]:

            print("\t\t\t value:  " + str(p.min))

        else :

            print("\t\t\t range:  " + str(p.min) + " to " + str(p.max))

        if p.coupled is not None :

            print("\t\t\t coupled to " + str(p.coupled))

    if modelConf.sq is not None:

        print("\tstructure factor:  " + modelConf.sq.type)

        for i,sqp in enumerate(modelConf.sq.params):

            print("\t\tparameters name:  " + str(sqp.name) + " kind: " + str(sqp.kind))

            if sqp.kind in ["fixed"]:

                print("\t\t\t value:  " + str(sqp.min))

            else :

                print("\t\t\t range:  " + str(sqp.min) + " to " + str(sqp.max))

            if sqp.coupled is not None :

                print("\t\t\t coupled to " + str(sqp.coupled))

    # create a couple instances of the model configuration class to hold things

    f = modelconfig.ModelConfig(modelConf.name,modelConf.category,modelConf.params,modelConf.sq)

    conv_conf = modelconfig.ModelConfig(modelConf.name,modelConf.category,modelConf.params,modelConf.sq)

    cur = modelconfig.ModelConfig(modelConf.name,modelConf.category,modelConf.params,modelConf.sq)

    # then call the function that will create a single random model

    f = engine.define_model(1,modelConf,10.0,1.0,cur)

    # convert it to a configuration that is used for calculating an actual model profile

    conv_conf = modelconfig.convert_conf(f)

    # print out the results

    print("")

    print("Original Configuration")

    for i,p in enumerate(f.params):

        print("\t\tparameters name:  " + str(p.name) + " value: " + str(p.val))

    if f.sq is not None:

        print("\tstructure factor:  " + f.sq.type)

        for i,sqp in enumerate(f.sq.params):

            print("\t\tparameters name:  " + str(sqp.name) + " value: " + str(sqp.val))

    print("")

    print("Converted Configuration")

    for i,p in enumerate(conv_conf.params):

        print("\t\tparameters name:  " + str(p.name) + " value: " + str(p.val))

    if conv_conf.sq is not None:

        print("\tstructure factor:  " + conv_conf.sq.type)

        for i,sqp in enumerate(conv_conf.sq.params):

            print("\t\tparameters name:  " + str(sqp.name) + " value: " + str(sqp.val))

if __name__=="__main__":

    main()