converted to pure python
This commit is contained in:
Dave Goodwin
parent
2c4cf59ee7
commit
a3bef6e96c
1 changed files with 180 additions and 71 deletions
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@ -12,17 +12,152 @@
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This will produce CTML file 'infile.xml'
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"""
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import string
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class CTI_Error:
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def __init__(self, msg):
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print '\n\n***** Error parsing input file *****\n\n'
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print msg
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print
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indent = ['',' ',' ',' ',' ',' ',
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' ',' ',' ',
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' ',' ']
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#-----------------------------------------------------
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class XMLnode:
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"""This is a minimal class to allow easy creation of an XML tree
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from Python. It can write XML, but cannot read it."""
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def __init__(self, name="--", value = ""):
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"""Create a new node. Usually this only needs to be explicitly
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called to create the root element. Method addChild calls this
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constructor to create the new child node."""
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# convert value to string
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self._name = name
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if type(value) <> types.StringType:
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self._value = string.lstrip(`value`)
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else:
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self._value = string.lstrip(value)
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self._attribs = {} # dictionary of attributes
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self._children = [] # list of child nodes
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self._childmap = {} # dictionary of child nodes
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def name(self):
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"""The tag name of the node."""
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return self._name
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def nChildren(self):
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"""Number of child elements."""
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return len(self._children)
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def addChild(self, name, value=""):
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"""Add a child with tag 'name', and set its value if the value
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parameter is supplied."""
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c = XMLnode(name = name, value = value)
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self._children.append(c)
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self._childmap[name] = c
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return c
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def addComment(self, comment):
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"""Add a comment."""
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self.addChild(name = '_comment_', value = comment)
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def value(self):
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"""A string containing the element value."""
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return self._value
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def child(self, name=""):
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"""The child node with specified name."""
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return self._childmap[name]
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def __getitem__(self, key):
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"""Get an attribute using the syntax node[key]"""
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return self._attribs[key]
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def __setitem__(self, key, value):
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"""Set a new attribute using the syntax node[key] = value."""
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self._attribs[key] = value
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def __call__(self):
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"""Allows getting the value using the syntax 'node()'"""
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return self._value
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def write(self, file):
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"""Write out the XML tree to a file."""
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f = open(file,'w')
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f.write('<?xml version="1.0"?>\n')
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self._write(f, 0)
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f.write('\n')
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def _write(self, f, level = 0):
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"""Internal method used to write the XML representation of
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each node."""
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if self._name == "": return
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indnt = indent[level]
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# handle comments
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if self._name == '_comment_':
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f.write('\n'+indnt+'<!--')
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if len(self._value) > 0:
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if self._value[0] <> ' ':
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self._value = ' '+self._value
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if self._value[-1] <> ' ':
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self._value = self._value+' '
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f.write(self._value+'-->')
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return
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# write the opening tag and attributes
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f.write(indnt + '<' + self._name)
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for a in self._attribs.keys():
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f.write(' '+a+'="'+self._attribs[a]+'"')
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if (self._value == "" and self.nChildren() == 0):
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f.write('/>')
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else:
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f.write('>')
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if self._value <> "":
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vv = string.lstrip(self._value)
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ieol = vv.find('\n')
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if ieol >= 0:
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while 1 > 0:
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ieol = vv.find('\n')
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if ieol >= 0:
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f.write('\n '+indnt+vv[:ieol])
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vv = string.lstrip(vv[ieol+1:])
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else:
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f.write('\n '+indnt+vv)
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break
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else:
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f.write(self._value)
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for c in self._children:
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f.write('\n')
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c._write(f, level + 2)
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if (self.nChildren() > 0):
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f.write('\n'+indnt)
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f.write('</'+self._name+'>')
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#--------------------------------------------------
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# constants that can be used in .cti files
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OneAtm = 1.01325e5
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OneBar = 1.0e5
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from Cantera.exceptions import CanteraError
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from Cantera.constants import *
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from Cantera.XML import XML_Node
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import types, math, copy
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SPECIES = 10
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SPECIES_SET = 20
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COLLECTION = 30
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THERMO = 40
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# default units
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_ulen = 'm'
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_umol = 'kmol'
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@ -53,6 +188,7 @@ _atw = {}
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_valsp = ''
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_valrxn = ''
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def validate(species = 'yes', reactions = 'yes'):
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global _valsp
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global _valrxn
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@ -82,19 +218,6 @@ def standard_pressure(p0):
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global _pref
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_pref = p0
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def get_atomic_wts():
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"""get the atomic weights from the elements database."""
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global _atw
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edb = XML_Node('edb', src = 'elements.xml')
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edata = edb.child('ctml/elementData')
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e = edata.children()
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for el in e:
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if el['name'] <> 'dummy':
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_atw[el['name']] = el['atomicWt']
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if el['atomicWt'] == '':
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print 'no atomic weight for ',el['name']
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def units(length = '', quantity = '', mass = '', time = '',
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act_energy = '', energy = '', pressure = ''):
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"""set the default units."""
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@ -117,7 +240,7 @@ def ufmt(base, n):
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def write():
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"""write the CTML file."""
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x = XML_Node("ctml")
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x = XMLnode("ctml")
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v = x.addChild("validate")
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v["species"] = _valsp
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v["reactions"] = _valrxn
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@ -190,41 +313,24 @@ def getReactionSpecies(s):
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n = 1
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return d
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class writer:
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def write_ctml(self, file = ''):
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x = XML_Node("ctml")
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self.build(x)
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if file:
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x.write(file)
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else:
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print x
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class collection(writer):
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def __init__(self, s):
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self._s = s
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self.type = COLLECTION
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def build(self, p):
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for s in self._s:
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s.build(p)
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class species_set(writer):
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class species_set:
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def __init__(self, name = '', species = []):
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self._s = species
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self._name = name
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self.type = SPECIES_SET
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#self.type = SPECIES_SET
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def build(self, p):
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p.addComment(' species definitions ')
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sd = p.addChild("speciesData")
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sd.addAttrib("id","species_data")
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sd["id"] = "species_data"
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for s in self._s:
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if s.type == SPECIES:
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s.build(sd)
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else:
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raise 'wrong object type in species_set: '+s.__class__
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#if s.type == SPECIES:
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s.build(sd)
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#else:
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# raise 'wrong object type in species_set: '+s.__class__
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class species(writer):
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class species:
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"""A species."""
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def __init__(self,
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@ -251,16 +357,16 @@ class species(writer):
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chrg = -self._atoms['E']
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if self._charge <> -999:
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if self._charge <> chrg:
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raise 'specified charge inconsistent with number of electrons'
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raise CTI_Error('specified charge inconsistent with number of electrons')
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else:
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self._charge = chrg
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self.type = SPECIES
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# self.type = SPECIES
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global _species
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_species.append(self)
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global _speciesnames
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if name in _speciesnames:
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raise CanteraError('species '+name+' multiply defined.')
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raise CTI_Error('species '+name+' multiply defined.')
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_speciesnames.append(name)
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@ -268,7 +374,7 @@ class species(writer):
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hdr = ' species '+self._name+' '
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p.addComment(hdr)
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s = p.addChild("species")
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s.addAttrib("name",self._name)
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s["name"] = self._name
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a = ''
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for e in self._atoms.keys():
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a += e+':'+`self._atoms[e]`+' '
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@ -294,7 +400,7 @@ class species(writer):
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for n in range(nt):
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self._transport[n].build(t)
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class thermo(writer):
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class thermo:
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"""Base class for species standard-state thermodynamic properties."""
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def _build(self, p):
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return p.addChild("thermo")
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@ -308,7 +414,7 @@ class NASA(thermo):
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self._t = range
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self._pref = p0
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if len(coeffs) <> 7:
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raise 'NASA coefficient list must have length = 7'
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raise CTI_Error('NASA coefficient list must have length = 7')
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self._coeffs = coeffs
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@ -342,7 +448,7 @@ class Shomate(thermo):
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self._t = range
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self._pref = p0
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if len(coeffs) <> 7:
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raise 'Shomate coefficient list must have length = 7'
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raise CTI_Error('Shomate coefficient list must have length = 7')
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self._coeffs = coeffs
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@ -412,7 +518,7 @@ class gas_transport:
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addFloat(t, "rotRelax", self._rot_relax,'%8.3f')
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class Arrhenius(writer):
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class Arrhenius:
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def __init__(self,
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A = 0.0,
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n = 0.0,
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@ -443,7 +549,7 @@ class Arrhenius(writer):
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if self._type == 'stick':
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ngas = len(gas_species)
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if ngas <> 1:
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raise CanteraError("""
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raise CTI_Error("""
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Sticking probabilities can only be used for reactions with one gas-phase
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reactant, but this reaction has """+`ngas`+': '+`gas_species`)
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else:
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@ -491,7 +597,7 @@ def getPairs(s):
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m[key] = float(val)
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return m
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class reaction(writer):
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class reaction:
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def __init__(self,
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equation = '',
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kf = None,
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@ -528,7 +634,7 @@ class reaction(writer):
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if self._rxnorder.has_key(o):
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self._rxnorder[o] = ord[o]
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else:
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raise CanteraError("order specified for non-reactant: "+o)
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raise CTI_Error("order specified for non-reactant: "+o)
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self._kf = kf
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self._igspecies = []
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@ -578,7 +684,7 @@ class reaction(writer):
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mindim = ph._dim
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break
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if nm == -999:
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raise CanteraError("species "+s+" not found")
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raise CTI_Error("species "+s+" not found")
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mdim += nm*ns
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ldim += nl*ns
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@ -616,14 +722,14 @@ class reaction(writer):
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ldim += 2
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p = self._dims[:3]
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if p[0] <> 0 or p[1] <> 0 or p[2] > 1:
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raise CanteraError(self._e +'\nA surface reaction may contain at most '+
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raise CTI_Error(self._e +'\nA surface reaction may contain at most '+
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'one surface phase.')
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elif self._type == 'edge':
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mdim += -1
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ldim += 1
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p = self._dims[:2]
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if p[0] <> 0 or p[1] > 1:
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raise CanteraError(self._e+'\nAn edge reaction may contain at most '+
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raise CTI_Error(self._e+'\nAn edge reaction may contain at most '+
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'one edge phase.')
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else:
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mdim += -1
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@ -751,7 +857,7 @@ class falloff_reaction(reaction):
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for r in self._r.keys():
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if r[-1] == ')' and r.find('(') < 0:
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if self._eff:
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raise '(+ '+mspecies+') and '+self._eff+' cannot both be specified'
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raise CTI_Error('(+ '+mspecies+') and '+self._eff+' cannot both be specified')
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self._eff = r[-1]+':1.0'
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self._effm = 0.0
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@ -824,7 +930,7 @@ class state:
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if self._c: st.addChild('coverages', self._c)
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class phase(writer):
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class phase:
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"""Base class for phases of matter."""
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def __init__(self,
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@ -892,18 +998,18 @@ class phase(writer):
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if s[-1] == ',': s = s[:-1]
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if self._spmap.has_key(s):
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raise CanteraError('Multiply-declared species '+s+' in phase '+self._name)
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raise CTI_Error('Multiply-declared species '+s+' in phase '+self._name)
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self._spmap[s] = self._dim
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self._rxns = reactions
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# check that species have been declared
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if len(self._spmap) == 0:
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raise CanteraError('No species declared for phase '+self._name)
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raise CTI_Error('No species declared for phase '+self._name)
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# and that only one species is declared if it is a pure phase
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if self.is_pure() and len(self._spmap) > 1:
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raise CanteraError('Stoichiometric phases must declare exactly one species, \n'+
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raise CTI_Error('Stoichiometric phases must declare exactly one species, \n'+
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'but phase '+self._name+' declares '+`len(self._spmap)`+'.')
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self._initial = initial_state
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@ -1061,7 +1167,7 @@ class stoichiometric_solid(phase):
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self._dens = density
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self._pure = 1
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if self._dens < 0.0:
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raise 'density must be specified.'
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raise CTI_Error('density must be specified.')
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self._tr = transport
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def conc_dim(self):
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@ -1097,7 +1203,7 @@ class stoichiometric_liquid(stoichiometric_solid):
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self._dens = density
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self._pure = 1
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if self._dens < 0.0:
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raise 'density must be specified.'
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raise CTI_Error('density must be specified.')
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self._tr = transport
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class pure_solid(stoichiometric_solid):
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@ -1117,7 +1223,7 @@ class pure_solid(stoichiometric_solid):
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self._dens = density
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self._pure = 1
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if self._dens < 0.0:
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raise 'density must be specified.'
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raise CTI_Error('density must be specified.')
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self._tr = transport
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print 'WARNING: entry type pure_solid is deprecated.'
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print 'Use stoichiometric_solid instead.'
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@ -1171,7 +1277,7 @@ class incompressible_solid(phase):
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self._dens = density
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self._pure = 0
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if self._dens < 0.0:
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raise 'density must be specified.'
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raise CTI_Error('density must be specified.')
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self._tr = transport
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def conc_dim(self):
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@ -1389,7 +1495,10 @@ validate()
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# $Revision$
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# $Date$
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# $Log$
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# Revision 1.33 2004-04-23 19:03:21 dggoodwin
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# Revision 1.34 2004-05-30 04:02:55 dggoodwin
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# converted to pure python
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#
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# Revision 1.33 2004/04/23 19:03:21 dggoodwin
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# *** empty log message ***
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#
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# Revision 1.32 2004/04/23 16:35:32 dggoodwin
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