def create_log_tab(self, ample_dict):
if not self.own_log_tab or self.log_tab_id:
return
logfile = ample_dict['ample_log']
if not os.path.isfile(logfile):
return False
self.log_tab_id = "log_tab"
logurl = self.fix_path(logfile)
pyrvapi.rvapi_add_tab(self.log_tab_id, "Log file", True)
pyrvapi.rvapi_append_content(logurl, True, self.log_tab_id)
return self.log_tab_id
def create_log_tab(self, ample_dict):
if not self.own_log_tab or self.log_tab_id:
return
logfile = ample_dict['ample_log']
if not os.path.isfile(logfile):
return False
self.log_tab_id = "log_tab"
logurl = self.fix_path(logfile)
pyrvapi.rvapi_add_tab(self.log_tab_id, "Log file", True)
pyrvapi.rvapi_append_content(logurl, True, self.log_tab_id)
return self.log_tab_id
def create_log_tab(self, ample_dict):
if not self.do_log_tab or self.log_tab_id: return
logfile = ample_dict['ample_log']
if not os.path.isfile(logfile): return False
self.log_tab_id = "log_tab"
logurl = self.fix_path(logfile)
pyrvapi.rvapi_add_tab(self.log_tab_id, "Log file",
True) # Last arg is "open" - i.e. show or hide
# Add watched (updatable) content to the log tab.
pyrvapi.rvapi_append_content(logurl, True, self.log_tab_id)
# pyrvapi.rvapi_flush()
return self.log_tab_id
def _create_summary_tab(self):
if not self.summary_tab_id:
self.summary_tab_id = "summary_tab"
title = "Summary"
if self.ccp4i2:
# Create summary tab
pyrvapi.rvapi_add_tab(
self.summary_tab_id, title,
True) # Last arg is "open" - i.e. show or hide
else:
# Insert summary tab before log tab
pyrvapi.rvapi_insert_tab(
self.summary_tab_id, title, self.log_tab_id,
False) # Last arg is "open" - i.e. show or hide
# Create pending section until we have data to show
self.summary_tab_pending_sec_id = 'summary_tab_pending'
pyrvapi.rvapi_add_section(self.summary_tab_pending_sec_id,
"Processing...", self.summary_tab_id, 0,
0, 1, 1, True)
rstr = "<p>No results are currently available. Please check back later. when your structure will have been solved. Honest.</p>"
pyrvapi.rvapi_add_text(rstr, self.summary_tab_pending_sec_id, 0, 0,
1, 1)
return
def __init__(self, parent, title, opened=False):
self._identifier = self.unique_id("tab")
super(Tab, self).__init__(parent)
self._title = title
self._opened = opened
pyrvapi.rvapi_add_tab(self._identifier, self._title, self._opened)
def addTab(self, tabId, tabName, opened):
pyrvapi.rvapi_add_tab(tabId, tabName, opened)
return self.setOutputPage([tabId, 0])
def _add_tab_to_pyrvapi(self, id, title, opened):
if self.jscofe_mode:
self._insert_tab_to_pyrvapi(id, title, self.rhs_tab_id, opened)
else:
pyrvapi.rvapi_add_tab(id, title, opened)
def write_output(items,
json_file=None,
xml_file=None,
xmlroot=None,
docid=None,
output=None):
# in non-i2 mode items are added to the output dictionary which is dumped to json
if json_file is not None:
if 'result' in items:
result = items['result']
for solution in output['solutions']:
if solution['id'] == result['id']:
solution.update({'acornCC': result['acornCC']})
else:
output.update(items)
temp_filename = json_file + '.tmp'
with open(temp_filename, 'w') as jsonfile:
print(json.dumps(output,
sort_keys=True,
indent=2,
separators=(',', ': ')),
file=jsonfile)
if os.path.exists(json_file):
import uuid
tmpfile = str(uuid.uuid4())
os.rename(json_file, tmpfile)
os.remove(tmpfile)
os.rename(temp_filename, json_file)
return output
elif xmlroot is None and xml_file is not None:
xmlroot = etree.Element('Fragon')
return xmlroot
elif docid is None:
jsrview_dir = os.path.join(os.environ['CCP4'], 'share', 'jsrview')
pyrvapi.rvapi_init_document('fragon_results', os.getcwd(),
'Fragon %s results' % items['Fragon'], 1,
7, jsrview_dir, None, None, None, None)
pyrvapi.rvapi_add_tab('tab1', 'Fragon results', True)
pyrvapi.rvapi_add_section('status', 'Current status', 'tab1', 0, 0, 1,
1, True)
pyrvapi.rvapi_add_text(
'The job is currently running. Updates will be shown here after fragment placement and density modification.',
'status', 0, 0, 1, 1)
pyrvapi.rvapi_flush()
output.update(items)
return 'tab1', output
elif xml_file is not None:
# in i2 mode new items are added to the etree as this preserves the order in the xml
for key in items:
if key == 'Fragon':
version_node = etree.SubElement(xmlroot, 'Version')
version_node.text = output['Fragon']
elif key == 'callback':
callback = items['callback']
if callback[0] == 'progress':
try:
progress_node = xmlroot.xpath(
'//Fragon/phaser_progress')[0]
except IndexError:
progress_node = etree.SubElement(
xmlroot, 'phaser_progress')
progress_node.text = callback[1]
elif callback[0] == 'Best LLG/TFZ':
best_llg_node = etree.SubElement(xmlroot, 'best_llg')
best_llg_node.text = callback[1]['llg']
best_tfz_node = etree.SubElement(xmlroot, 'best_tfz')
best_tfz_node.text = callback[1]['tfz']
elif key == 'solutions':
solutions = items['solutions']
try:
solutions_node = xmlroot.xpath('//Fragon/solutions')[0]
except IndexError:
solutions_node = etree.SubElement(xmlroot, 'solutions')
if len(solutions) > 0:
solutions_node.text = json.dumps(solutions)
else:
node = etree.SubElement(xmlroot, key)
node.text = items[key].__str__()
temp_filename = 'program.xml.tmp'
with open(temp_filename, 'w') as xmlfile:
xmlfile.write(etree.tostring(xmlroot, pretty_print=True))
if os.path.exists(xml_file):
import uuid
tmpfile = str(uuid.uuid4())
os.rename(xml_file, tmpfile)
os.remove(tmpfile)
os.rename(temp_filename, xml_file)
elif docid is not None:
for key in items:
if key == 'copies':
if items['copies'] > 1:
pyrvapi.rvapi_set_text(
'Running Phaser to place %d fragments' %
items['copies'], 'status', 0, 0, 1, 1)
else:
pyrvapi.rvapi_set_text(
'Running Phaser to place the fragment', 'status', 0, 0,
1, 1)
pyrvapi.rvapi_add_tab('tab2', 'Phaser log file', False)
pyrvapi.rvapi_append_content(output['root'] + '_Phaser.log',
True, 'tab2')
pyrvapi.rvapi_flush()
output.update(items)
elif key == 'callback':
callback = items['callback']
if callback[0] == 'progress':
pyrvapi.rvapi_set_text(
'Current Phaser stage: %s' % callback[1], 'status', 1,
0, 1, 1)
pyrvapi.rvapi_flush()
elif callback[0] == 'Best LLG':
pyrvapi.rvapi_set_text(
'Current best solution Log Likelihood Gain (LLG): %s Translation Function Z-score (TFZ): %s'
% (callback[1], output['best_tfz']), 'status', 2, 0, 1,
1)
pyrvapi.rvapi_flush()
elif callback[0] == 'Best TFZ':
output.update({'best_tfz': callback[1]})
elif key == 'solutions':
solutions = items['solutions']
top_llg = sorted(solutions,
key=lambda r: r['llg'],
reverse=True)[0]['llg']
top_tfz = sorted(solutions,
key=lambda r: r['llg'],
reverse=True)[0]['tfz']
top_acornCC = sorted([
solution['acornCC'] if solution['acornCC']
not in ['Running', '-', None] else None
for solution in solutions
],
reverse=True)[0]
if len(solutions) == 1:
pyrvapi.rvapi_set_text(
'Phaser has found a single solution with Log Likelihood Gain (LLG) of %0.2f and Translation Function Z-score (TFZ) of %0.2f'
% (top_llg, top_tfz), 'status', 0, 0, 1, 1)
else:
pyrvapi.rvapi_set_text(
'Phaser has found %d solutions. The top solution has Log Likelihood Gain (LLG) of %0.2f and Translation Function Z-score (TF Z-score) of %0.2f'
% (output['num_phaser_solutions'], top_llg, top_tfz),
'status', 0, 0, 1, 1)
if output['num_phaser_solutions'] > len(solutions):
pyrvapi.rvapi_set_text(
'Attempting to improve phases for the top %d solutions by density modification with ACORN'
% len(solns), 'status', 1, 0, 1, 1)
else:
pyrvapi.rvapi_set_text(
'Attempting to improve phases by density modification with ACORN',
'status', 1, 0, 1, 1)
if top_acornCC is not None:
pyrvapi.rvapi_set_text(
'The best solution so far has a correlation coefficient from density modification of %0.3f'
% top_acornCC, 'status', 2, 0, 1, 1)
else:
pyrvapi.rvapi_set_text('', 'status', 2, 0, 1, 1)
pyrvapi.rvapi_add_table('results_table', 'Phaser solutions',
'tab1', 1, 0, 1, 1, 1)
pyrvapi.rvapi_put_horz_theader('results_table',
'Solution number', '', 0)
pyrvapi.rvapi_put_horz_theader('results_table', 'Space group',
'', 1)
pyrvapi.rvapi_put_horz_theader('results_table', 'LLG',
'Phaser Log Likelihood Gain', 2)
pyrvapi.rvapi_put_horz_theader(
'results_table', 'TF Z-score',
'Phaser Translation Function Z-score', 3)
pyrvapi.rvapi_put_horz_theader(
'results_table', 'CC',
'CC from ACORN density modification', 4)
for solution in solutions:
pyrvapi.rvapi_put_table_string('results_table',
'%d' % solution['number'],
solution['number'] - 1, 0)
pyrvapi.rvapi_put_table_string('results_table',
solution['sg'],
solution['number'] - 1, 1)
pyrvapi.rvapi_put_table_string('results_table',
'%0.2f' % solution['llg'],
solution['number'] - 1, 2)
pyrvapi.rvapi_put_table_string('results_table',
'%0.2f' % solution['tfz'],
solution['number'] - 1, 3)
if solution['acornCC'] in ['Running', '-']:
pyrvapi.rvapi_put_table_string(
'results_table',
solution['acornCC'].replace('-', ''),
solution['number'] - 1, 4)
elif solution['acornCC'] is None:
pyrvapi.rvapi_put_table_string('results_table',
'Not tested',
solution['number'] - 1,
4)
else:
pyrvapi.rvapi_put_table_string(
'results_table', '%0.3f' % solution['acornCC'],
solution['number'] - 1, 4)
output.update(items)
pyrvapi.rvapi_flush()
elif key == 'cc_best':
solutions = output['solutions']
top_llg = sorted(solutions,
key=lambda r: r['llg'],
reverse=True)[0]['llg']
top_tfz = sorted(solutions,
key=lambda r: r['llg'],
reverse=True)[0]['tfz']
top_acornCC = sorted([
solution['acornCC'] if solution['acornCC']
not in ['Running', '-', None] else None
for solution in solutions
],
reverse=True)[0]
pyrvapi.rvapi_set_section_state('status', False)
pyrvapi.rvapi_add_section('results', 'Results', 'tab1', 2, 0,
1, 1, True)
pyrvapi.rvapi_add_text(
'Phaser found %d solutions. The top solution had Log Likelihood Gain (LLG) of %0.2f and Translation Function Z-score (TFZ) of %0.2f'
% (output['num_phaser_solutions'], top_llg, top_tfz),
'results', 0, 0, 1, 1)
pyrvapi.rvapi_add_text(
'The best solution has a correlation coefficient from density modification of %0.3f'
% top_acornCC, 'results', 1, 0, 1, 1)
if top_acornCC > 0.15:
pyrvapi.rvapi_add_text(
'This suggests the structure has been solved and the phases from ACORN will enable automated model building',
'results', 2, 0, 1, 1)
else:
pyrvapi.rvapi_add_text(
'Sorry this does not suggest a solution', 'results', 3,
0, 1, 1)
pyrvapi.rvapi_flush()
elif key == 'best_solution_id':
pdbout = output['name'] + '_phaser_solution.pdb'
mtzout = output['name'] + '_acorn_phases.mtz'
pyrvapi.rvapi_add_data(
'best', 'Best fragment placement and electron density',
pdbout, 'xyz', 'tab1', 3, 0, 1, 1, True)
pyrvapi.rvapi_append_to_data('best', mtzout, 'hkl:map')
else:
output.update(items)
return output
def _add_tab_to_pyrvapi(self, id, title, opened):
if self.jscofe_mode:
self._insert_tab_to_pyrvapi(id, title, self.rhs_tab_id, opened)
else:
pyrvapi.rvapi_add_tab(id, title, opened)
def importData(self):
self.putWaitMessageLF("<b>1. Input Data Import</b>")
#self.rvrow -= 1
# -------------------------------------------------------------------
# import uploaded data
# make import tab and redirect output to it
pyrvapi.rvapi_add_tab(self.import_page_id(), "1. Input Data Import",
False)
self.setReportWidget(self.import_page_id())
fstdout = self.file_stdout
fstderr = self.file_stderr
self.file_stdout = open(self.import_stdout_path(), 'w')
self.file_stderr = open(self.import_stderr_path(), 'w')
# create tabs for import standard outputs
if self.navTreeId:
pyrvapi.rvapi_set_tab_proxy(self.navTreeId, self.import_page_id())
pyrvapi.rvapi_add_tab(self.import_log_page_id(), "Log file", False)
pyrvapi.rvapi_append_content(
os.path.join("..",
self.import_stdout_path() + '?capsize'), True,
self.import_log_page_id())
pyrvapi.rvapi_add_tab(self.import_err_page_id(), "Errors", False)
pyrvapi.rvapi_append_content(
os.path.join("..",
self.import_stderr_path() + '?capsize'), True,
self.import_err_page_id())
self.putTitle("CCP4go Automated Structure Solver: Data Import")
super(CCP4go, self).import_all()
# redirect everything back to report page and original standard streams
self.file_stdout.close()
self.file_stderr.close()
self.file_stdout = fstdout
self.file_stderr = fstderr
self.resetReportPage()
if self.navTreeId:
pyrvapi.rvapi_set_tab_proxy(self.navTreeId, "")
# -------------------------------------------------------------------
# fetch data for CCP4go pipeline
self.unm = None # unmerged dataset
self.hkl = None # selected merged dataset
self.seq = None # list of sequence objects
self.xyz = None # coordinates (model/apo)
self.hkl_alt = {} # alternative-space group merged datasets
if "DataUnmerged" in self.outputDataBox.data:
self.unm = self.outputDataBox.data["DataUnmerged"][0]
if "DataHKL" in self.outputDataBox.data:
maxres = 10000.0
for i in range(len(self.outputDataBox.data["DataHKL"])):
res = self.outputDataBox.data["DataHKL"][i].getHighResolution(
True)
if res < maxres:
maxres = res
self.hkl = self.outputDataBox.data["DataHKL"][i]
if "DataSequence" in self.outputDataBox.data:
self.seq = self.outputDataBox.data["DataSequence"]
if "DataXYZ" in self.outputDataBox.data:
self.xyz = self.outputDataBox.data["DataXYZ"][0]
# -------------------------------------------------------------------
# make data summary table
panelId = "summary_section"
pyrvapi.rvapi_set_text("", self.report_page_id(), self.rvrow, 0, 1, 1)
self.putSection(panelId, "<b>1. Input summary</b>")
tableId = "ccp4go_summary_table"
#self.putTable ( tableId,"<font style='font-style:normal;font-size:125%;'>" +
# "1. Input Data</font>",self.report_page_id(),
# self.rvrow,0 )
#self.rvrow += 1
self.putTable(tableId, "Input data", panelId, 0, 0)
self.setTableHorzHeaders(
tableId, ["Assigned Name", "View"],
["Name of the assocuated data object", "Data view and export"])
def addDataLine(name, tooltip, object, nrow):
if object:
self.putTableLine(tableId, name, tooltip, object.dname,
nrow[0])
self.putInspectButton(object, "View", tableId, nrow[0] + 1, 2)
nrow[0] += 1
return
nrow = [0]
addDataLine("Unmerged Reflections", "Reflection data", self.unm, nrow)
addDataLine("Merged Reflections", "Reflection data", self.hkl, nrow)
if self.seq:
if len(self.seq) < 2:
addDataLine("Sequence", "Sequence data", self.seq[0], nrow)
else:
for i in range(len(self.seq)):
addDataLine("Sequence #" + str(i + 1), "Sequence data",
self.seq[i], nrow)
addDataLine("Structure", "Homologue structure", self.xyz, nrow)
if self.task.ha_type:
self.putTableLine(tableId, "Anomalous scatterers",
"Chemical type of anomalous scatterers",
self.task.ha_type, nrow[0])
nrow[0] += 1
for i in range(len(self.task.ligands)):
ligand = self.task.ligands[i]
if ligand.source != "none":
dline = "[" + ligand.code + "] "
if ligand.source == "smiles":
m = 0
for j in range(len(ligand.smiles)):
if m > 40:
dline += "<br> "
m = 0
dline += ligand.smiles[j]
m += 1
self.putTableLine(tableId, "Ligand #" + str(i + 1),
"Ligand description", dline, nrow[0])
nrow[0] += 1
return