Source code for Scripts.DatabankLib.openmm_parser

from xml.etree import ElementTree as etree




def openmm_input(input, type):

    if type == "inp":

        return read_inp_input(input)

    elif type == "xml":

        return read_xml_input(input)





def read_inp_input(input):

    try:

        filename = open(input, "r")
        print(filename.name)

    except FileNotFoundError:

        print("File does not exist")

    with open(filename.name, "r") as f:

        tmp_type = []
        tmp_value = []

        for line in f:

            split = line.split()

            if len(split) > 2:

                tmp_type.append(split[0])
                tmp_value.append(split[2])

    return [tmp_type, tmp_value]





def read_xml_input(input):

    try:

        filename = open(input, "r")

    except FileNotFoundError:

        print("File does not exist")

    tree = etree.parse(filename.name)
    temp = [
        value
        for key, value in tree.getroot()[1].attrib.items()
        if "temperature" in key.lower()
    ]

    return (["temp"], [temp])





class OpenMMParser:

    def __init__(self, filename, type):
        [properties, values] = openmm_input(filename, type)
        print(properties)
        self.temperature = float(values[properties.index("temp")])

    #       self.pressure = values[properties.index('p_ref')]
    #       self.ptype = values[properties.index('p_type')]
    #       self.dt = values[properties.index('dt')]



    def set_tempurature(self, temp):

        self.temperature = temp




    def set_pressure(self, pressure):

        self.pressure = pressure




    def set_ptype(self, ptype):

        self.ptype = ptype




    def set_dt(self, dt):

        self.dt = dt