Initial commit

data/INFO.json

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+{
+  "Name": "Name of the material",
+  "Formula": "Formula of the material",
+  "CAS Reg No.": "Chemical Abstracts Service Registry Number",
+  "Mol. weight": "Molecular weight (relative molar mass)",
+  "Physical Form": "Physical form of material",
+  "Equilibrium": {
+    "p": "pressure",
+    "rho": "Density at pressure p and temperature T",
+    "T": "Temperature",
+    "Tm": "Normal melting point at pressure p",
+    "Tb": "Normal boiling point at vapor pressure p",
+  },
+  "rho(T)": "Estimated density at higher temperatures (up to Tmax or about 20°C): \\[\rho(T)=\rho\ti{m}-k(T-T_m)\]",
+  "p_b(T)": "Vapor pressure \(p\) in pascals: \[\log(p/Pa) = 5.006 + A + BT^{-1} + C\log{T} + DT^3\] where temperature T in K; p. 6-72",
+  "Electromagnetic Data": {
+    "chi_m": "p. 4-142. Magnetic susceptibility; Molar susceptibility \[\chi\ti{m} = \kappa V\ti{m} = \kappa M / \rho \] where \(\kappa\) is the volume susceptibility, \(V\ti{m}\) is the molar volume of the substance, \(M\) the molar mass, and \(\rho\) the mass density. \(\kappa = \bold{M}/\bold{H}\) where \(\bold{H}\) is the magnetic filed and \(\bold{M}\) is magnetic moment per unit volume.",
+  },
+  "Thermodynamic Properties": {
+        "Delta_f H°": "Standard molar enthalpy (heat) of formation at 298.15 K in kj/mol. 0.0 indicates the reference state.",
+        "Delta_f G°": "Standard molar Gibbs energy of formation at 298.15 K in kJ/mol",
+        "S°": "Standard molar entropy at 298.15 K in J/mol K",
+        "cp": "Specific heat capacity",
+        "Cp": "Molar heat capacity at constant pressure at 298.15 K in J/mol K",
+        "Delta_vap H": "Molar enthalpy (heat) of vaporization. Values are given at a pressure of 101.325 kPa",
+        "Delta_fus H": "Molar enthalpy (heat) of fusion. Values are given at the normal melting point Tm"
+  },
+    "Crystallographic Data": {
+        "Page": "4-156",
+        "Structure type": "Prototype for the structural arrangement of the crystallographic cell.",
+        "Z": "Number of formula units per the unit cell.",
+        "a, b, c": "Length of the cell edges in Å (1 Å = 10e-8 cm)",
+        "alpha, beta, gamma": "Angles between cell axes"
+    },
+    "Human": {
+        "Constituents of Human Blood": {
+            "Total volume of blood": "7.5 L for a male and 6.7 L for a female in 100 kg adult.",
+            "Total volume of plasma": "4.4 L for a male  and 4.3 L for a female in 100 kg adult."
+        },
+        "Composition of the Human Body": "Standard man = 70 kg"
+    },
+    "Borax Beads": "p. 8-13"
+}
+

data/aluminum.json

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+[
+  {
+    "Name": "Aluminum",
+    "Formula": "Al",
+    "CAS Reg No.": "7429-90-5",
+    "Mol. weight": 26.982,
+    "Physical Form": "silvery-white metal; cubic crystals",
+    "Equilibrium": [
+      {
+        "p": [1, "Pa"],
+        "Tb": [1209, "°C"]
+      },
+      {
+        "p": [10, "Pa"],
+        "Tb": [1359, "°C"]
+      },
+      {
+        "p": [100, "Pa"],
+        "Tb": [1544, "°C"]
+      },
+      {
+        "p": [1, "kPa"],
+        "Tb": [1781, "°C"]
+      },
+      {
+        "p": [10, "kPa"],
+        "Tb": [2091, "°C"]
+      },
+      {
+        "p": [100, "kPa"],
+        "Tb": [2517, "°C"]
+      },
+      {
+        "p": [101.325, "kPa"],
+        "rho": [2.70, "g/cm³"],
+        "T": [25, "°C"],
+        "Tm": [660.32, "°C"],
+        "Tb": [2519, "°C"]
+      }
+    ],
+    "rho(T)": {
+      "rho_m": [2.375, "g/cm³"],
+      "k": [0.000233, "g/cm³ °C"],
+      "Tmax": [1340, "°C"]
+    },
+    "p_b(T)": {
+      "Solid": {
+        "A": 9.459,
+        "B": -17342,
+        "C": -0.7927,
+        "D": null,
+        "Range in K": "298-Tm"
+      },
+      "Liquid": {
+        "A": 5911,
+        "B": -16211,
+        "C": null,
+        "D": null,
+        "Range in K": "Tm-1800"
+      }
+    },
+    "Electromagnetic Data": {
+      "chi_m": [16.5e-6, "cm³/mol"]
+    },
+    "Thermodynamic Properties": {
+      "Crystal": {
+        "Delta_f H°": [0.0, "kJ/mol"],
+        "Delta_f G°": null,
+        "S°": [28.3, "J/mol K"],
+        "cp": [0.897, "J/g K"],
+        "Cp": [24.20, "J/mol K"]
+      },
+      "Liquid": null,
+      "Gas": {
+        "Delta_f H°": [330.0, "kJ/mol"],
+        "Delta_f G°": [289.4, "kJ/mol"],
+        "S°": [164.6, "J/mol K"],
+        "Cp": [21.4, "J/mol K"]
+      },
+      "Delta_vap H": [
+        [
+          [2519, "°C"],
+          [294, "kJ/mol"]
+        ]
+      ],
+      "Delta_fus H": [10.71, "kJ/mol"]
+    },
+    "Crystallographic Data": {
+      "Crystal system": "cubic",
+      "Structure type": "copper",
+      "Z": 4,
+      "a": [4.049, "Å"],
+      "b": null,
+      "c": null,
+      "alpha": null,
+      "beta": null,
+      "gamma": null
+    },
+    "Cubic Crystal": {
+      "rho": [2.6970, "g/cm³"],
+      "T": [298, "K"],
+      "C11": [1.0675e11, "N/m²"],
+      "C12": [0.6041e11, "N/m²"],
+      "C44": [0.2834e11, "N/m²"]
+    },
+    "Dynamic viscosity mu(T)": [
+      [
+        [700, "°C"],
+        [1.289, "mPa s"]
+      ],
+      [
+        [750, "°C"],
+        [1.200, "mPa s"]
+      ],
+      [
+        [800, "°C"],
+        [1.115, "mPa s"]
+      ],
+      [
+        [850, "°C"],
+        [1.028, "mPa s"]
+      ]
+    ],
+    "Human": {
+      "Constituents of Human Blood": {
+        "Blood sample": "serum",
+        "Normal Low": [1, "µg/L"],
+        "Normal High": [10, "µg/L"],
+        "Critical": [">60", "µg/L"]
+      },
+      "Composition of the Human Body": {
+        "Amount": [0.061, "g"],
+        "Percent of total body mass": 0.00009
+      }
+    },
+    "Borax Beads": {
+      "Oxidizing flame": {
+        "colorless": ["hot", "cold", "not saturated"],
+        "opaque": "supersaturated"
+      },
+      "Reducing flame": {
+        "colorless": "default",
+        "opaque": "saturated"
+      }
+    },
+    "Source": {
+      "Type": "Book",
+      "Title" : "",
+      "Pages": [694, 758, 760, 764, 767, 781, 792, 978, 1017, 1035, 1122, 1179, 1182, 1207]
+    }
+  },
+  {
+    "Name": "G.AL® C250 Aluminium Präzisionsplatte",
+    "Alloy": ["EN AW 5083", "AlMg4,5Mn0,7", "Sondertyp"]
+  }
+]

materials.py

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+#!/usr/bin/env python
+# -*- coding: utf-8 -*-
+# -*- mode: python-mode; python-indent-offset: 2; tab-width: 2 -*-
+"""
+Created on Mon Dec 21 19:39:44 2015
+
+@author: Daniel
+"""
+import sys, os
+import argparse
+
+
+def list():
+  from os import listdir
+
+  for data in listdir("./data"):
+    file_name = data.split('.')[0]
+    if file_name != "INFO":
+      print(file_name)
+
+
+def read(input, search_keys=None):
+  import json
+  from pprint import pprint
+  
+  def find_values(id, json_repr):
+    results = []
+
+    def _decode_dict(a_dict):
+      try: results.append(a_dict[id])
+      except KeyError: pass
+      return a_dict
+
+    json.loads(json_repr, object_hook=_decode_dict)  # return value ignored
+    return results
+
+  try:
+    with open(os.path.join('data', input + '.json')) as data_file:
+      if search_keys is not None:
+        data = data_file.read()
+        for search_key in search_keys:
+          found_values = find_values(search_key, data)
+          #print(found_values)
+          for value in found_values:
+            #print('%-5s' % value[0] + ' ' + value[1])
+            print(search_key + ' = ' + '%s' % value[0] + ' ' + value[1])
+          
+        #def getLength(element):
+        #  try:
+        #    element.__iter__
+        #    return sum([getLength(i) for i in element])
+        #  except:
+        #    return 1
+        #print(len(data))
+        #print(getLength(json.loads(data)))
+        
+      else:
+        data = json.load(data_file)
+        pprint(data)
+
+  except (OSError, IOError) as err:
+    print(str(err))
+    sys.exit(2)
+
+
+
+def main():
+  parser = argparse.ArgumentParser(description='Material database.')
+
+  subparsers = parser.add_subparsers(help='commands', dest='command')
+
+  # list materials
+  list_parser = subparsers.add_parser('list',
+                                      description='List materials.',
+                                      help='list all available materials')
+
+  # material
+  material_parser = subparsers.add_parser('material',
+                                   help='the material to get information from')
+  material_parser.add_argument('materialname', action='store',
+                               help='list available material information')
+  material_parser.add_argument('-r', '--rho', dest='const_collection',
+                               action='append_const', const="rho",
+                               help='get density from material')
+  material_parser.add_argument('-T', '--Tm', dest='const_collection',
+                               action='append_const', const="Tm",
+                               help='get melting point temperature')
+
+  parser.add_argument('-v', '--version', action='version',
+                      version='%(prog)s 1.0')
+
+  args = parser.parse_args()
+  print(args)
+  if args.command == 'list':
+    list()
+  elif args.command == 'material':
+    if args.const_collection:
+      read(args.materialname, search_keys=args.const_collection)
+    else:
+      read(args.materialname)
+
+
+if __name__ == "__main__":
+  main()
+