def kineticsEntryEdit(request, section, subsection, index):
"""
A view for editing an entry in a kinetics database.
"""
# Load the kinetics database, if necessary
loadDatabase("kinetics", section)
# Determine the entry we wish to view
try:
database = getKineticsDatabase(section, subsection)
except ValueError:
raise Http404
index = int(index)
for entry in database.entries.values():
if entry.index == index:
break
else:
raise Http404
if request.method == "POST":
form = KineticsEntryEditForm(request.POST, error_class=DivErrorList)
if form.is_valid():
new_entry = form.cleaned_data["entry"]
new_entry.index = index
new_entry.history = copy.copy(entry.history)
new_history = (
time.strftime("%Y-%m-%d"),
"{0.first_name} {0.last_name} <{0.email}>".format(request.user),
"action",
form.cleaned_data["change"],
)
new_entry.history.append(new_history)
# Get the entry as a entry_string
entry_buffer = StringIO.StringIO(u"")
rmgpy.data.kinetics.saveEntry(entry_buffer, new_entry)
entry_string = entry_buffer.getvalue()
entry_buffer.close()
if False:
# Just return the text.
return HttpResponse(entry_string, mimetype="text/plain")
if False:
# Render it as if it were saved.
return render_to_response(
"kineticsEntry.html",
{
"section": section,
"subsection": subsection,
"databaseName": database.name,
"entry": new_entry,
"reference": entry.reference,
"kinetics": entry.data,
},
context_instance=RequestContext(request),
)
if True:
# save it
database.entries[index] = new_entry
path = os.path.join(settings.DATABASE_PATH, "kinetics", section, subsection + ".py")
database.save(path)
commit_author = "{0.first_name} {0.last_name} <{0.email}>".format(request.user)
commit_message = "{1}:{2} {3}\n\nChange to kinetics/{0}/{1} entry {2} submitted through RMG website:\n{3}\n{4}".format(
section, subsection, index, form.cleaned_data["change"], commit_author
)
commit_result = subprocess.check_output(
["git", "commit", "-m", commit_message, "--author", commit_author, path],
cwd=settings.DATABASE_PATH,
stderr=subprocess.STDOUT,
)
# return HttpResponse(commit_result, mimetype="text/plain")
kwargs = {"section": section, "subsection": subsection, "index": index}
forward_url = reverse(kineticsEntry, kwargs=kwargs)
message = """
Changes saved succesfully:<br>
<pre>{0}</pre><br>
See result at <a href="{1}">{1}</a>.
""".format(
commit_result, forward_url
)
return render_to_response(
"simple.html",
{"title": "Change saved successfully.", "body": message},
context_instance=RequestContext(request),
)
# redirect
return HttpResponseRedirect(forward_url)
else: # not POST
# Get the entry as a entry_string
entry_buffer = StringIO.StringIO(u"")
rmgpy.data.kinetics.saveEntry(entry_buffer, entry)
entry_string = entry_buffer.getvalue()
entry_buffer.close()
# entry_string = entry.item.reactants[0].toAdjacencyList()
# remove leading 'entry('
entry_string = re.sub("^entry\(\n", "", entry_string)
# remove the 'index = 23,' line
entry_string = re.sub("\s*index = \d+,\n", "", entry_string)
# remove the history and everything after it (including the final ')' )
entry_string = re.sub("\s+history = \[.*", "", entry_string, flags=re.DOTALL)
form = KineticsEntryEditForm(initial={"entry": entry_string})
return render_to_response(
"kineticsEntryEdit.html",
{"section": section, "subsection": subsection, "databaseName": database.name, "entry": entry, "form": form},
context_instance=RequestContext(request),
)
def kineticsEntryNewTraining(request, family):
"""
A view for creating a new entry in a kinetics family training depository.
"""
# Load the kinetics database, if necessary
loadDatabase("kinetics", "families")
try:
database = getKineticsDatabase("families", family + "/training")
except ValueError:
raise Http404
entry = None
if request.method == "POST":
form = KineticsEntryEditForm(request.POST, error_class=DivErrorList)
if form.is_valid():
new_entry = form.cleaned_data["entry"]
# determine index for new entry (1 higher than highest)
max_index = max(database.entries.keys() or [0])
index = max_index + 1
# check it's not already there
for entry in database.entries.values():
if entry.item.isIsomorphic(new_entry.item):
kwargs = {"section": "families", "subsection": family + "/training", "index": entry.index}
forward_url = reverse(kineticsEntry, kwargs=kwargs)
message = """
This reaction is already in the {0} training set.
View or edit it at <a href="{1}">{1}</a>.
""".format(
family, forward_url
)
return render_to_response(
"simple.html",
{"title": "Reaction already in training set.", "body": message},
context_instance=RequestContext(request),
)
new_entry.index = index
new_history = (
time.strftime("%Y-%m-%d"),
"{0.first_name} {0.last_name} <{0.email}>".format(request.user),
"action",
"New entry. " + form.cleaned_data["change"],
)
new_entry.history = [new_history]
# Get the entry as a entry_string
entry_buffer = StringIO.StringIO(u"")
rmgpy.data.kinetics.saveEntry(entry_buffer, new_entry)
entry_string = entry_buffer.getvalue()
entry_buffer.close()
# redirect when done
kwargs = {"section": "families", "subsection": family + "/training", "index": index}
forward_url = reverse(kineticsEntry, kwargs=kwargs)
if False:
# Just return the text.
return HttpResponse(entry_string, mimetype="text/plain")
if True:
# save it
database.entries[index] = new_entry
path = os.path.join(settings.DATABASE_PATH, "kinetics", "families", family, "training.py")
database.save(path)
commit_author = "{0.first_name} {0.last_name} <{0.email}>".format(request.user)
commit_message = "New {family}/training/{index} reaction: {msg}\n\nNew kinetics/families/{family}/training entry number {index} submitted through RMG website:\n{msg}\n{author}".format(
family=family, index=index, msg=form.cleaned_data["change"], author=commit_author
)
commit_result = subprocess.check_output(
["git", "commit", "-m", commit_message, "--author", commit_author, path],
cwd=settings.DATABASE_PATH,
stderr=subprocess.STDOUT,
)
message = """
New training reaction saved succesfully:<br>
<pre>{0}</pre><br>
See result at <a href="{1}">{1}</a>.
""".format(
commit_result, forward_url
)
return render_to_response(
"simple.html",
{"title": "New rate saved successfully.", "body": message},
context_instance=RequestContext(request),
)
else: # not POST
form = KineticsEntryEditForm()
return render_to_response(
"kineticsEntryEdit.html",
{
"section": "families",
"subsection": family + "/training",
"databaseName": family,
"entry": entry,
"form": form,
},
context_instance=RequestContext(request),
)
