def process_chemterm(term, work, multiplier):
logger.detail("Processing chemterm")
terms = []
idx = 1
while idx < len(term):
logger.detail('iterating term: ' + str(term[idx]) + ', ' + str(term[idx+1]))
i_expr, expr, deps = process_mathterm(term[idx][1], work)
unmod = expr
i_unmod = i_expr
mathterm = term[idx][1]
# # this is a thoroughly dodgy bit of hackery
# # may change in line with better expr handling
if ( multiplier != 1 ):
expr = '(' + str(multiplier) + '*' + expr + ')'
i_expr = (('literal','(' + str(multiplier) + '*'),) + i_expr + (('literal',')'),)
mathterm = ('arithmetic', '*', ('mathterm', decimal.Decimal('-1')), term[idx])
chem = process_chemical(term[idx+1], work)
terms.append({'stoich': expr, 'chem':chem, 'unmod':unmod,
'i_stoich': i_expr, 'i_unmod':i_unmod,
'mathterm_unmod':term[idx][1], 'mathterm':mathterm,
'depends': deps|work['symbols'][chem]['depends']})
idx = idx + 2
return terms
def process_explicit_rate(term, work, lhs):
logger.detail("Processing explicit rateterm")
if len(term[2]) > 2:
logger.warn("More than 1 rate term supplied, ignoring excess")
i_expr, expr, deps = process_mathterm(term[2][1][1], work)
return { 'i_expr':i_expr, 'expr':expr, 'depends':deps, 'mathterm':term[2][1][1] }
def process_flux(term, work):
tag = term[1]
logger.detail('Processing ' + tag + ' reaction')
label = term[2][1]
if label == '': label = default_label(tag + '__')
while label in work['reactions'].keys():
newlabel = default_label(tag + '__')
logger.warn("Duplicate reaction label '" + label
+ "', substituting '" + newlabel + "'")
label = newlabel
# I have no idea whether this is reasonable, but:
# outflux reactions have an LHS and can (if necessary)
# be given MA rates; influx reactions don't and can't
if tag == 'outflux':
terms = process_chemterm(term[3], work, -1)
rate = process_rateterm(term[4], work, terms)
lhs = terms
rhs = []
else:
terms = process_chemterm(term[3], work, 1)
rate = process_rateterm(term[4], work, None)
lhs = []
rhs = terms
work['reactions'][label] = { 'type' : tag,
'terms' : terms,
'rate' : rate,
'lhs' : lhs,
'rhs': rhs,
'ratespec': term[4] }
consolidate_chems(work['reactions'][label])
def process_flux(term, work):
tag = term[1]
logger.detail('Processing ' + tag + ' reaction')
label = term[2][1]
if label == '': label = default_label(tag + '__')
while label in work['reactions'].keys():
newlabel = default_label(tag + '__')
logger.warn("Duplicate reaction label '" + label +
"', substituting '" + newlabel + "'")
label = newlabel
# I have no idea whether this is reasonable, but:
# outflux reactions have an LHS and can (if necessary)
# be given MA rates; influx reactions don't and can't
if tag == 'outflux':
terms = process_chemterm(term[3], work, -1)
rate = process_rateterm(term[4], work, terms)
lhs = terms
rhs = []
else:
terms = process_chemterm(term[3], work, 1)
rate = process_rateterm(term[4], work, None)
lhs = []
rhs = terms
work['reactions'][label] = {
'type': tag,
'terms': terms,
'rate': rate,
'lhs': lhs,
'rhs': rhs,
'ratespec': term[4]
}
consolidate_chems(work['reactions'][label])
def process_chemterm(term, work, multiplier):
logger.detail("Processing chemterm")
terms = []
idx = 1
while idx < len(term):
logger.detail('iterating term: ' + str(term[idx]) + ', ' +
str(term[idx + 1]))
i_expr, expr, deps = process_mathterm(term[idx][1], work)
unmod = expr
i_unmod = i_expr
mathterm = term[idx][1]
# # this is a thoroughly dodgy bit of hackery
# # may change in line with better expr handling
if (multiplier != 1):
expr = '(' + str(multiplier) + '*' + expr + ')'
i_expr = (('literal', '(' + str(multiplier) + '*'), ) + i_expr + (
('literal', ')'), )
mathterm = ('arithmetic', '*', ('mathterm', decimal.Decimal('-1')),
term[idx])
chem = process_chemical(term[idx + 1], work)
terms.append({
'stoich': expr,
'chem': chem,
'unmod': unmod,
'i_stoich': i_expr,
'i_unmod': i_unmod,
'mathterm_unmod': term[idx][1],
'mathterm': mathterm,
'depends': deps | work['symbols'][chem]['depends']
})
idx = idx + 2
return terms
def process_explicit_rate(term, work, lhs):
logger.detail("Processing explicit rateterm")
if len(term[2]) > 2:
logger.warn("More than 1 rate term supplied, ignoring excess")
i_expr, expr, deps = process_mathterm(term[2][1][1], work)
return {
'i_expr': i_expr,
'expr': expr,
'depends': deps,
'mathterm': term[2][1][1]
}
def process_twoway(term, work):
label = term[2][1]
logger.detail("Processing twoway reaction '" + label + "'")
if label == '': label = default_label('twoway__')
forward = ('reaction', 'oneway', ('label', label + '_forward'), term[3],
term[4], term[5])
reverse = ('reaction', 'oneway', ('label', label + '_reverse'), term[4],
term[3], term[6])
process_oneway(forward, work)
process_oneway(reverse, work)
def process_assign(item, work):
target = item[1]
logger.detail("Processing assignment to variable: " + target)
symbol = declare_symbol(target, work)
if work['docstack']:
symbol['docs'].extend(work['docstack'])
work['docstack'] = []
work['assigned'].add(target)
i_expr, expr, depends = process_mathterm(item[2][1], work)
symbol['assigns'].append({'expr':expr, 'i_expr':i_expr, 'depends':depends, 'init':item[4], 'mathterm':item[2][1]})
symbol['depends'] |= depends
def load_sources(config):
sources = config['sources']
srcIndex = 0
parsedSources = []
failedSources = []
merged = []
while srcIndex < len(sources):
logger.message("Searching for source file: " + sources[srcIndex])
src = search_file(sources[srcIndex], config['modelpath'])
if (src is None) and (not sources[srcIndex].endswith(MODELDEF_EXT)):
logger.message("Not found, trying with added extension: " +
sources[srcIndex] + MODELDEF_EXT)
src = search_file(sources[srcIndex] + MODELDEF_EXT,
config['modelpath'])
if src is None:
logger.warn("File not found: " + sources[srcIndex])
failedSources.append(sources[srcIndex])
else:
nErrs, ast = parse_file(src)
if nErrs > 0 or ast is None:
failedSources.append(src)
else:
ast = list(ast)
# add imports that are not already in the source list to it
for imp in list(
sum([x[1:] for x in ast if x[0] == 'import'], ())):
if imp not in sources and imp + MODELDEF_EXT not in sources:
sources.append(imp)
logger.detail(ast, prettify=True)
parsedSources.append((sources[srcIndex], src))
merged = merged + ast
srcIndex = srcIndex + 1
logger.message("Total number of attempted source files: %d" % srcIndex)
logger.message("%d parsed, %d failed" %
(len(parsedSources), len(failedSources)))
for failed in failedSources:
logger.message(" -> %s" % failed)
return {
'sources': sources,
'parsed': parsedSources,
'failed': failedSources,
'merged': merged
}
def process_mathterm(term, work):
logger.detail("Processing mathterm: " + str(term))
if isinstance(term, decimal.Decimal):
return (('literal', str(float(term))), ), str(term), set()
if isinstance(term, str):
declare_symbol(term, work)
return (('symbol', term), ), term, set([term])
if not isinstance(term, tuple):
return (('error', 'ERROR'), ), 'ERROR', set()
return {
'function': process_function,
'conditional': process_conditional,
'arithmetic': process_binop
}.get(term[0], unknown_mathterm)(term, work)
def process_mathterm(term, work):
logger.detail("Processing mathterm: " + str(term))
if isinstance(term, decimal.Decimal):
return (('literal', str(float(term))),), str(term), set()
if isinstance(term, str):
declare_symbol(term,work)
return (('symbol', term),), term, set([term])
if not isinstance(term, tuple):
return (('error','ERROR'),), 'ERROR', set()
return {
'function' : process_function,
'conditional' : process_conditional,
'arithmetic' : process_binop
}.get(term[0], unknown_mathterm)(term, work)
def recurse_dependencies(name, parents, done, symbols):
if name in parents:
if not symbols[name]['circular']:
logger.detail('Circular dependency found for ' + name)
symbols[name]['circular'] = True
elif symbols[name]['circular']:
logger.detail('Previous circularity noted for ' + name)
else:
for dep in symbols[name]['depends']:
if dep in done:
symbols[name]['depends'] = symbols[name]['depends'] | symbols[dep]['depends']
else:
symbols[name]['depends'] = (symbols[name]['depends']
| recurse_dependencies(dep, parents | set([name]), done, symbols))
done = done | set([name])
return symbols[name]['depends']
def process_chemical(term, work):
logger.detail("Processing chemical: " + str(term))
if len(term) == 2:
chem = term[1]
work['chemicals'][chem] = None
symbol = declare_symbol(chem, work)
else:
chem = term[1] + '_' + term[2]
work['chemicals'][chem] = term[2]
declare_symbol(term[2], work)
symbol = declare_symbol(chem, work)
symbol['depends'] = symbol['depends'] | set([term[2]])
# automatic non-negativity constraint on chemicals
if NON_NEGATIVE not in symbol['constraints']:
symbol['constraints'].append(NON_NEGATIVE)
return chem
def process_assign(item, work):
target = item[1]
logger.detail("Processing assignment to variable: " + target)
symbol = declare_symbol(target, work)
if work['docstack']:
symbol['docs'].extend(work['docstack'])
work['docstack'] = []
work['assigned'].add(target)
i_expr, expr, depends = process_mathterm(item[2][1], work)
symbol['assigns'].append({
'expr': expr,
'i_expr': i_expr,
'depends': depends,
'init': item[4],
'mathterm': item[2][1]
})
symbol['depends'] |= depends
def process_chemical(term, work):
logger.detail("Processing chemical: " + str(term))
if len(term) == 2:
chem = term[1]
work['chemicals'][chem] = None
symbol = declare_symbol(chem, work)
else:
chem = term[1] + '_' + term[2]
work['chemicals'][chem] = term[2]
declare_symbol(term[2], work)
symbol = declare_symbol(chem, work)
symbol['depends'] = symbol['depends'] | set([term[2]])
# automatic non-negativity constraint on chemicals
if NON_NEGATIVE not in symbol['constraints']:
symbol['constraints'].append(NON_NEGATIVE)
return chem
def declare_symbol(name, work):
if name in work['symbols']:
symbol = work['symbols'][name]
else:
symbol = { 'id' : name,
'depends' : set(),
'conflicts':0,
'assigns':[],
'diffs':[],
'algs':[],
'constraints':[],
'circular': False,
'index':len(work['symbols']),
'docs':[],
'tags':[] }
work['symbols'][name] = symbol
work['symlist'].append(name)
logger.detail("Created symbol '" + name + "' at index %d" % work['symbols'][name]['index'])
return symbol
def load_sources(config):
sources = config['sources']
srcIndex = 0
parsedSources = []
failedSources = []
merged = []
while srcIndex < len(sources):
logger.message("Searching for source file: " + sources[srcIndex])
src = search_file(sources[srcIndex], config['modelpath'])
if ( src is None ) and ( not sources[srcIndex].endswith(MODELDEF_EXT) ):
logger.message("Not found, trying with added extension: " + sources[srcIndex] + MODELDEF_EXT)
src = search_file(sources[srcIndex] + MODELDEF_EXT, config['modelpath'])
if src is None:
logger.warn("File not found: " + sources[srcIndex])
failedSources.append(sources[srcIndex])
else:
nErrs, ast = parse_file(src)
if nErrs > 0 or ast is None:
failedSources.append(src)
else:
ast = list(ast)
# add imports that are not already in the source list to it
for imp in list(sum([x[1:] for x in ast if x[0]=='import'], ())):
if imp not in sources and imp + MODELDEF_EXT not in sources:
sources.append(imp)
logger.detail(ast, prettify=True)
parsedSources.append((sources[srcIndex],src))
merged = merged + ast
srcIndex = srcIndex + 1
logger.message("Total number of attempted source files: %d" % srcIndex)
logger.message("%d parsed, %d failed" % (len(parsedSources), len(failedSources)))
for failed in failedSources:
logger.message(" -> %s" % failed)
return {'sources':sources, 'parsed':parsedSources, 'failed':failedSources, 'merged':merged}
def recurse_dependencies(name, parents, done, symbols):
if name in parents:
if not symbols[name]['circular']:
logger.detail('Circular dependency found for ' + name)
symbols[name]['circular'] = True
elif symbols[name]['circular']:
logger.detail('Previous circularity noted for ' + name)
else:
for dep in symbols[name]['depends']:
if dep in done:
symbols[name]['depends'] = symbols[name]['depends'] | symbols[
dep]['depends']
else:
symbols[name]['depends'] = (symbols[name]['depends']
| recurse_dependencies(
dep, parents | set([name]),
done, symbols))
done = done | set([name])
return symbols[name]['depends']
def process_twoway(term, work):
label = term[2][1]
logger.detail("Processing twoway reaction '" + label + "'")
if label == '': label = default_label('twoway__')
forward = ('reaction',
'oneway',
('label', label + '_forward'),
term[3],
term[4],
term[5])
reverse = ('reaction',
'oneway',
('label', label + '_reverse'),
term[4],
term[3],
term[6])
process_oneway(forward, work)
process_oneway(reverse, work)
def process_oneway(term, work):
label = term[2][1]
logger.detail("Processing oneway reaction '" + label + "'")
if label == '': label = default_label('oneway__')
while label in work['reactions'].keys():
newlabel = default_label('oneway__')
logger.warn("Duplicate reaction label '" + label
+ "', substituting '" + newlabel + "'")
label = newlabel
lhs = process_chemterm(term[3], work, -1)
rhs = process_chemterm(term[4], work, 1)
rate = process_rateterm(term[5], work, lhs)
work['reactions'][label] = { 'type' : 'oneway',
'terms' : lhs + rhs,
'rate' : rate,
'lhs' : lhs,
'rhs' : rhs,
'ratespec': term[5] }
consolidate_chems(work['reactions'][label])
def declare_symbol(name, work):
if name in work['symbols']:
symbol = work['symbols'][name]
else:
symbol = {
'id': name,
'depends': set(),
'conflicts': 0,
'assigns': [],
'diffs': [],
'algs': [],
'constraints': [],
'circular': False,
'index': len(work['symbols']),
'docs': [],
'tags': []
}
work['symbols'][name] = symbol
work['symlist'].append(name)
logger.detail("Created symbol '" + name +
"' at index %d" % work['symbols'][name]['index'])
return symbol
def process_oneway(term, work):
label = term[2][1]
logger.detail("Processing oneway reaction '" + label + "'")
if label == '': label = default_label('oneway__')
while label in work['reactions'].keys():
newlabel = default_label('oneway__')
logger.warn("Duplicate reaction label '" + label +
"', substituting '" + newlabel + "'")
label = newlabel
lhs = process_chemterm(term[3], work, -1)
rhs = process_chemterm(term[4], work, 1)
rate = process_rateterm(term[5], work, lhs)
work['reactions'][label] = {
'type': 'oneway',
'terms': lhs + rhs,
'rate': rate,
'lhs': lhs,
'rhs': rhs,
'ratespec': term[5]
}
consolidate_chems(work['reactions'][label])
def process_extern(item, work):
logger.detail('Appending extern fields:' + str(item[1:]))
# only include each field once
work['extern'].extend([x for x in item[1:] if x not in work['extern']])
def process_extern(item, work):
logger.detail('Appending extern fields:' + str(item[1:]))
# only include each field once
work['extern'].extend([x for x in item[1:] if x not in work['extern']])
def process_input(item, work):
logger.detail('Appending input fields:' + str(item[1:]))
# only include each field once
work['inputs'].extend([x for x in item[1:] if x not in work['inputs']])
def process_output(item, work):
logger.detail('Appending default output fields:' + str(item[1:]))
# only include each field once
for id in item[1:]:
if id not in work['outputs']:
work['outputs'].append(id)
def ignore_item(item, work):
logger.detail("Ignoring item: " + item[0])
def process_embedded(item, work):
logger.detail("Processing embedded code fragment")
work['embeds'].append(item[1])
def process_input(item, work):
logger.detail('Appending input fields:' + str(item[1:]))
# only include each field once
work['inputs'].extend([x for x in item[1:] if x not in work['inputs']])
def ignore_item(item, work):
logger.detail("Ignoring item: " + item[0])
def process_MA_rate(term, work, lhs):
logger.detail("Processing mass action rateterm")
if len(term[2]) > 2:
logger.detail(
"More than 1 rate term supplied, extras will be taken as concentration exponents"
)
i_expr, expr, deps = process_mathterm(term[2][1][1], work)
mathterm = term[2][1][1]
if lhs is None:
logger.detail("Reaction has no LHS, omitting concentration dependence")
else:
num = []
denom = []
i_num = []
i_denom = []
m_num = ()
m_denom = ()
offset_exp_idx = 2
for chem in lhs:
name = chem['chem']
if len(term[2]) > offset_exp_idx:
i_exponent, exponent, exp_deps = process_mathterm(
term[2][offset_exp_idx][1], work)
m_exponent = term[2][offset_exp_idx][1]
num.append('pow(' + name + ',' + exponent + ')')
i_num.append((('literal', 'pow('), ) + (('symbol', name), ) +
(('literal', ','), ) + i_exponent +
(('literal', ')'), ))
deps = deps | exp_deps
m_sub = ('arithmetic', '^', ('mathterm', name), ('mathterm',
m_exponent))
if m_num:
m_num = ('arithmetic', '*', ('mathterm', m_num),
('mathterm', m_sub))
else:
m_num = m_sub
else:
num.append(name)
i_num.append((('symbol', name), ))
if m_num:
m_num = ('arithmetic', '*', ('mathterm', m_num),
('mathterm', name))
else:
m_num = name
if work['chemicals'][name] is not None:
compartment = work['chemicals'][name]
denom.append(compartment)
i_denom.append((('symbol', compartment), ))
if m_denom:
m_denom = ('arithmetic', '*', ('mathterm', m_denom),
('mathterm', compartment))
else:
m_denom = compartment
deps = deps | set([name]) | work['symbols'][name]['depends']
offset_exp_idx += 1
factor = '(' + '*'.join(num) + ')'
i_factor = i_num[0]
for ifx in i_num[1:]:
i_factor = i_factor + (('literal', '*'), ) + ifx
i_factor = (('literal', '('), ) + i_factor + (('literal', ')'), )
m_factor = m_num
if len(denom) > 0:
factor = factor + '/(' + '*'.join(denom) + ')'
i_divisor = i_denom[0]
for idn in i_denom[1:]:
i_divisor = i_divisor + (('literal', '*'), ) + idn
i_factor = i_factor + (('literal', '/('), ) + i_divisor + (
('literal', ')'), )
m_factor = ('arithmetic', '/', ('mathterm', m_factor), ('mathterm',
m_denom))
expr = '(' + expr + '*' + factor + ')'
i_expr = (('literal','('),) + i_expr + (('literal','*'),) \
+ i_factor + (('literal',')'),)
mathterm = ('arithmetic', '+', ('mathterm', mathterm), ('mathterm',
m_factor))
return {
'i_expr': i_expr,
'expr': expr,
'depends': deps,
'mathterm': mathterm
}
def process_MA_rate(term, work, lhs):
logger.detail("Processing mass action rateterm")
if len(term[2]) > 2:
logger.detail("More than 1 rate term supplied, extras will be taken as concentration exponents")
i_expr, expr, deps = process_mathterm(term[2][1][1], work)
mathterm = term[2][1][1]
if lhs is None:
logger.detail("Reaction has no LHS, omitting concentration dependence")
else:
num = []
denom = []
i_num = []
i_denom = []
m_num = ()
m_denom = ()
offset_exp_idx = 2
for chem in lhs:
name = chem['chem']
if len(term[2]) > offset_exp_idx:
i_exponent, exponent, exp_deps = process_mathterm(term[2][offset_exp_idx][1], work)
m_exponent = term[2][offset_exp_idx][1]
num.append('pow(' + name + ',' + exponent + ')')
i_num.append( (('literal','pow('),) + (('symbol', name),) + (('literal',','),) + i_exponent + (('literal',')'),) )
deps = deps | exp_deps
m_sub = ('arithmetic',
'^',
('mathterm', name),
('mathterm', m_exponent))
if m_num:
m_num = ('arithmetic',
'*',
('mathterm', m_num),
('mathterm', m_sub))
else:
m_num = m_sub
else:
num.append(name)
i_num.append((('symbol',name),))
if m_num:
m_num = ('arithmetic',
'*',
('mathterm', m_num),
('mathterm', name))
else:
m_num = name
if work['chemicals'][name] is not None:
compartment = work['chemicals'][name]
denom.append(compartment)
i_denom.append((('symbol',compartment),))
if m_denom:
m_denom = ('arithmetic',
'*',
('mathterm', m_denom),
('mathterm', compartment))
else:
m_denom = compartment
deps = deps | set([name]) | work['symbols'][name]['depends']
offset_exp_idx += 1
factor = '(' + '*'.join(num) + ')'
i_factor = i_num[0]
for ifx in i_num[1:]:
i_factor = i_factor + (('literal','*'),) + ifx
i_factor = (('literal','('),) + i_factor + (('literal',')'),)
m_factor = m_num
if len(denom) > 0:
factor = factor + '/(' + '*'.join(denom) + ')'
i_divisor = i_denom[0]
for idn in i_denom[1:]:
i_divisor = i_divisor + (('literal','*'),) + idn
i_factor = i_factor + (('literal','/('),) + i_divisor + (('literal', ')'),)
m_factor = ('arithmetic',
'/',
('mathterm', m_factor),
('mathterm', m_denom))
expr = '(' + expr + '*' + factor + ')'
i_expr = (('literal','('),) + i_expr + (('literal','*'),) \
+ i_factor + (('literal',')'),)
mathterm = ('arithmetic',
'+',
('mathterm', mathterm),
('mathterm', m_factor))
return { 'i_expr':i_expr, 'expr':expr, 'depends':deps, 'mathterm':mathterm }
def process_output(item, work):
logger.detail('Appending default output fields:' + str(item[1:]))
# only include each field once
for id in item[1:]:
if id not in work['outputs']:
work['outputs'].append(id)
def process_MM_rate(term, work, lhs):
logger.detail("Processing Michaelis-Menten rateterm")
arglist = term[2]
if len(arglist) != len(lhs) + 2: # one for 'arglist' + one for Vmax
logger.warn("Incorrect parameters for Michaelis-Menten rate term, skipping!")
return { 'i_expr':('error','FAILED'), 'expr':'FAILED', 'depends':set() }
i_num = []
i_denom = []
num = []
denom = []
i_expr, expr, deps = process_mathterm(arglist[1][1], work)
num.append(expr)
i_num.append(i_expr)
m_num = arglist[1][1]
m_denom = ()
for idx in range(len(lhs)):
logger.detail(idx)
i_Km_expr, Km_expr, km_deps = process_mathterm(arglist[idx+2][1], work)
deps = deps | km_deps | lhs[idx]['depends']
m_Km = arglist[idx+2][1]
# explicitly add Km to dependencies if it is a symbol in its own right
# since otherwise the dependency won't get registered
if Km_expr in work['symbols'].keys():
deps = deps | set([Km_expr])
chem = lhs[idx]['chem']
i_chem = (('symbol',chem),)
stoich = lhs[idx]['unmod'] # we only want the original value without the -1 multiplier
i_stoich = lhs[idx]['i_unmod']
m_stoich = lhs[idx]['mathterm_unmod']
# x^1 is obviously just x...
if stoich == '1':
conc_pwr = chem
Km_pwr = Km_expr
i_conc_pwr = i_chem
i_Km_pwr = i_Km_expr
m_conc_pwr = chem
m_Km_pwr = m_Km
else:
conc_pwr = 'pow(' + chem + ',' + stoich + ')'
Km_pwr = 'pow(' + Km_expr + ',' + stoich + ')'
i_conc_pwr = (('literal','pow('),) + i_chem + (('literal',','),) + i_stoich + (('literal',')'),)
i_Km_pwr = (('literal','pow('),) + i_Km_expr + (('literal',','),) + i_stoich + (('literal',')'),)
m_conc_pwr = ('arithmetic',
'^',
('mathterm', chem),
('mathterm', m_stoich))
m_Km_pwr = ('arithmetic',
'^',
('mathterm', m_Km),
('mathterm', m_stoich))
num.append(conc_pwr)
denom.append('(' + Km_pwr + '+' + conc_pwr + ')')
i_num.append(i_conc_pwr)
i_denom.append((('literal', '('),) + i_Km_pwr + (('literal','+'),) + i_conc_pwr + (('literal',')'),))
m_num = ('arithmetic',
'*',
('mathterm', m_num),
('mathterm', m_conc_pwr))
m_sub = ('arithmetic',
'+',
('mathterm', m_Km_pwr),
('mathterm', m_conc_pwr))
if m_denom:
m_denom = ('arithmetic',
'*',
('mathterm', m_denom),
('mathterm', m_sub))
else:
m_denom = m_sub
num_expr = '*'.join(num)
denom_expr = '*'.join(denom)
expr = '((' + num_expr + ')/(' + denom_expr + '))'
i_num_expr = i_num[0]
for iex in i_num[1:]:
i_num_expr = i_num_expr + (('literal','*'),) + iex
i_denom_expr = i_denom[0]
for iex in i_denom[1:]:
i_denom_expr = i_denom_expr + (('literal','*'),) + iex
i_expr = (('literal','(('),) + i_num_expr + (('literal',')/('),) \
+ i_denom_expr + (('literal','))'),)
mathterm = ('arithmetic',
'/',
('mathterm', m_num),
('mathterm', m_denom))
return { 'i_expr':i_expr, 'expr':expr, 'depends':deps, 'mathterm': mathterm }
def process_embedded(item, work):
logger.detail("Processing embedded code fragment")
work['embeds'].append(item[1])
def process_MM_rate(term, work, lhs):
logger.detail("Processing Michaelis-Menten rateterm")
arglist = term[2]
if len(arglist) != len(lhs) + 2: # one for 'arglist' + one for Vmax
logger.warn(
"Incorrect parameters for Michaelis-Menten rate term, skipping!")
return {
'i_expr': ('error', 'FAILED'),
'expr': 'FAILED',
'depends': set()
}
i_num = []
i_denom = []
num = []
denom = []
i_expr, expr, deps = process_mathterm(arglist[1][1], work)
num.append(expr)
i_num.append(i_expr)
m_num = arglist[1][1]
m_denom = ()
for idx in range(len(lhs)):
logger.detail(idx)
i_Km_expr, Km_expr, km_deps = process_mathterm(arglist[idx + 2][1],
work)
deps = deps | km_deps | lhs[idx]['depends']
m_Km = arglist[idx + 2][1]
# explicitly add Km to dependencies if it is a symbol in its own right
# since otherwise the dependency won't get registered
if Km_expr in work['symbols'].keys():
deps = deps | set([Km_expr])
chem = lhs[idx]['chem']
i_chem = (('symbol', chem), )
stoich = lhs[idx][
'unmod'] # we only want the original value without the -1 multiplier
i_stoich = lhs[idx]['i_unmod']
m_stoich = lhs[idx]['mathterm_unmod']
# x^1 is obviously just x...
if stoich == '1':
conc_pwr = chem
Km_pwr = Km_expr
i_conc_pwr = i_chem
i_Km_pwr = i_Km_expr
m_conc_pwr = chem
m_Km_pwr = m_Km
else:
conc_pwr = 'pow(' + chem + ',' + stoich + ')'
Km_pwr = 'pow(' + Km_expr + ',' + stoich + ')'
i_conc_pwr = (('literal', 'pow('), ) + i_chem + (
('literal', ','), ) + i_stoich + (('literal', ')'), )
i_Km_pwr = (('literal', 'pow('), ) + i_Km_expr + (
('literal', ','), ) + i_stoich + (('literal', ')'), )
m_conc_pwr = ('arithmetic', '^', ('mathterm', chem), ('mathterm',
m_stoich))
m_Km_pwr = ('arithmetic', '^', ('mathterm', m_Km), ('mathterm',
m_stoich))
num.append(conc_pwr)
denom.append('(' + Km_pwr + '+' + conc_pwr + ')')
i_num.append(i_conc_pwr)
i_denom.append((('literal', '('), ) + i_Km_pwr + (('literal', '+'), ) +
i_conc_pwr + (('literal', ')'), ))
m_num = ('arithmetic', '*', ('mathterm', m_num), ('mathterm',
m_conc_pwr))
m_sub = ('arithmetic', '+', ('mathterm', m_Km_pwr), ('mathterm',
m_conc_pwr))
if m_denom:
m_denom = ('arithmetic', '*', ('mathterm', m_denom), ('mathterm',
m_sub))
else:
m_denom = m_sub
num_expr = '*'.join(num)
denom_expr = '*'.join(denom)
expr = '((' + num_expr + ')/(' + denom_expr + '))'
i_num_expr = i_num[0]
for iex in i_num[1:]:
i_num_expr = i_num_expr + (('literal', '*'), ) + iex
i_denom_expr = i_denom[0]
for iex in i_denom[1:]:
i_denom_expr = i_denom_expr + (('literal', '*'), ) + iex
i_expr = (('literal','(('),) + i_num_expr + (('literal',')/('),) \
+ i_denom_expr + (('literal','))'),)
mathterm = ('arithmetic', '/', ('mathterm', m_num), ('mathterm', m_denom))
return {
'i_expr': i_expr,
'expr': expr,
'depends': deps,
'mathterm': mathterm
}
def logModelInfo(model, config):
logger.detail('\n\n** work **\n', False)
logger.detail(model)
# log the main actual equation system
logger.message("\n\n** equations **")
for name in model['diffs']:
sym = model['symbols'][name]
if sym['conflicts'] > 0: tag = '[CONFLICT-?] '
else: tag = ''
lhs = name + "'"
for aux in model['auxiliaries'][name]:
mass = aux[0]
if mass < 0:
mass = mass * -1
op = ' - '
else:
op = ' + '
lhs = lhs + op + str(mass) + ' ' + aux[1] + "'"
for diff in sym['diffs']:
logger.message(tag + lhs + ' = ' + diff['expr'])
for name in model['algs']:
sym = model['symbols'][name]
if sym['conflicts'] > 0: tag = '[CONFLICT-?] '
else: tag = ''
for alg in sym['algs']:
logger.message(tag + 'f(' + name + ') : 0 = ' + alg['expr'])
# log dependency info
logger.message("\n\n** dependency analysis **")
logger.message("\nThe following solver variables are used in the model:")
for name in sorted(model['diffs'], key=str.lower): logger.message(name)
for name in sorted(model['algs'], key=str.lower): logger.message(name)
logger.detail("\nThe following intermediate variables or parameters are used by the model:", False)
for name in sorted(model['required'], key=str.lower):
if name in model['assigned']:
logger.detail(name + ' (assigned)')
else:
logger.detail(name + ' (unassigned)')
if model['inputs']:
logger.message('\nThe following symbols are declared as inputs:')
for name in sorted(model['inputs'], key=str.lower):
logger.message(name)
if model['params']:
logger.message('\nThe following symbols are parameters, independent of the solver variables:')
for name in sorted(model['params'], key=str.lower):
logger.message(name)
logger.message('\nThe following parameters have no dependencies at all:')
for name in sorted(model['params'], key=str.lower):
if len(model['symbols'][name]['depends']) == 0:
logger.message(name)
if model['intermeds']:
logger.message('\nThe following symbols are intermediates, with solver variable dependencies:')
for name in sorted(model['intermeds'], key=str.lower):
logger.message(name)
if model['unused']:
logger.message('\nThe following intermediate variables or parameters are declared but unused:')
for name in sorted(model['unused'], key=str.lower): logger.message(name)
if config['unused']:
logger.message('(NB: unused variables will still be calculated)')
else:
logger.message('(NB: unused variables will NOT be calculated)')
undoc = [ x for x in model['symbols'] if not [y for y in model['symbols'][x]['docs'] if not y.startswith('+')] ]
if undoc:
logger.message('\nThe following symbols are not documented:')
for name in sorted(undoc, key=str.lower): logger.message(name)
unassigned = set(model['symlist']) - model['assigned']
if unassigned:
logger.warn('\nThe following symbols are never explicitly assigned (will default to 0):')
for name in sorted(unassigned, key=str.lower):
logger.warn(name)
if model['extern']:
logger.warn('\nThe following external dependencies are declared but unsatisfied:\n')
for name in sorted(model['extern'], key=str.lower): logger.warn(name)
if model['unknown']:
logger.warn("\nThe model makes use of the following non-standard functions:")
for name in model['unknown']: logger.warn(name)
# examine circular dependencies
logger.detail("\nCircular dependencies:")
for name in model['symbols'].keys():
if model['symbols'][name]['circular']:
if name in model['roots']:
logger.detail(name + " (is a solver var)")
elif name in model['unused']:
logger.detail(name + ' (unused)')
else:
LHS = model['symbols'][name]['depends'] & set(model['roots'])
if len(LHS) == 0:
logger.detail(name + " (no LHS dependencies)")
else:
logger.detail(name + ' ' + str(LHS))
logger.message('')
logger.message('** summary for model %s **' % config['name'])
logger.message('%d model variables (%d differential, %d algebraic)' % (len(model['roots']), len(model['diffs']), len(model['algs'])))
logger.message('%d intermediate variables (%d unused)' % (len(model['intermeds']), len([x for x in model['intermeds'] if x in model['unused']])))
logger.message('%d parameters (%d unused)' % (len(model['params']), len([x for x in model['params'] if x in model['unused']])))
logger.message('%d unsatisfied external dependencies\n' % len(model['extern']))
logger.message('')