From b4e160bb2137fa6ce75cca306569274fc2609d99 Mon Sep 17 00:00:00 2001 From: Jochem Smit Date: Tue, 14 Dec 2021 22:14:56 +0100 Subject: [PATCH 1/3] add folding app --- dev/gui/dev_gui_folding.py | 167 ++++++++++++++++++++++++ pyhdx/web/apps.py | 61 +++++++++ pyhdx/web/controllers.py | 251 +++++++++++++++++++++++++++++++++++-- pyhdx/web/folding_app.yaml | 200 +++++++++++++++++++++++++++++ 4 files changed, 667 insertions(+), 12 deletions(-) create mode 100644 dev/gui/dev_gui_folding.py create mode 100644 pyhdx/web/folding_app.yaml diff --git a/dev/gui/dev_gui_folding.py b/dev/gui/dev_gui_folding.py new file mode 100644 index 00000000..0ec55bb5 --- /dev/null +++ b/dev/gui/dev_gui_folding.py @@ -0,0 +1,167 @@ +""" +Reload folding data and GUI +Run local_cluster.py in anothor thread + +""" + +import sys +from pathlib import Path + +import pandas as pd +import panel as pn +import yaml + +from pyhdx.batch_processing import yaml_to_hdxm +from pyhdx.fileIO import csv_to_dataframe, load_fitresult +from pyhdx.fileIO import csv_to_protein +from pyhdx.web.apps import folding_app +from pyhdx.web.base import STATIC_DIR +from pyhdx.web.utils import load_state, fix_multiindex_dtypes + +sys._excepthook = sys.excepthook + +import traceback as tb +def my_exception_hook(exctype, value, traceback): + # Print the error and traceback + # https://stackoverflow.com/questions/43039048/pyqt5-fails-with-cryptic-message/43039363#43039363 + tb.print_tb(traceback, file=sys.stdout) + print(exctype, value, traceback) + + tb.print_stack() + print(traceback.format_exc()) + # or + print(sys.exc_info()[2]) + # Call the normal Exception hook after + sys._excepthook(exctype, value, traceback) + sys.exit(1) + + + +# Set the exception hook to our wrapping function +sys.excepthook = my_exception_hook + + +ctrl, tmpl = folding_app() + + +cwd = Path(__file__).parent.resolve() +# root_dir = cwd.parent.parent +# test_dir = cwd / 'test_data' +# +# fpath_1 = root_dir / 'tests' / 'test_data' / 'ecSecB_apo.csv' +# fpath_2 = root_dir / 'tests' / 'test_data' / 'ecSecB_dimer.csv' +# fitresult_dir = root_dir / 'tests' / 'test_data' / 'output' / 'ecsecb_tetramer_dimer' +# +# +# data_dir = root_dir / 'tests' / 'test_data' / 'input' +# #data_dir = cwd / 'rinky_data' +# +# yaml_dict = yaml.safe_load(Path(data_dir / 'data_states.yaml').read_text()) +# pdb_string = (test_dir / '1qyn.pdb').read_text() + + + +def reload_tables(): + test_dir = cwd / 'test_data' + src = ctrl.sources['main'] + + df = csv_to_dataframe(test_dir / 'peptides.csv') + # names = df.columns.names + # df = df.convert_dtypes() + # df.columns.names = names + table_names = [ + 'rfu_residues.csv', + 'rates.csv', + 'peptides.csv', + 'dG_fits.csv', + 'ddG_comparison.csv', + 'd_calc.csv', + 'loss.csv', + 'peptide_mse.csv' + ] + for name in table_names: + try: + df = csv_to_dataframe(test_dir / name) + df.columns = fix_multiindex_dtypes(df.columns) + src.tables[name.split('.')[0]] = df + except Exception as e: + print(e) + print('not loaded:', name) + + src.param.trigger('updated') + + + #ctrl.views['protein'].object = pdb_string + +#ctrl.views['protein'].object = pdb_string + + +def reload_dashboard(): + data_objs = {k: yaml_to_hdxm(v, data_dir=data_dir) for k, v in yaml_dict.items()} + for k, v in data_objs.items(): + v.metadata['name'] = k + + source = ctrl.sources['main'] + for ds in ['peptides', 'peptides_mse', 'd_calc', 'rfu', 'rates', 'global_fit', 'losses']: + df = csv_to_protein(test_dir / f'{ds}.csv') + source.add_df(df, ds) + + #Temporary workaround for comment characters in csv files + ds = 'colors' + df = pd.read_csv(test_dir / f'{ds}.csv', header=[0, 1, 2], index_col=0, + skiprows=3) + source.add_df(df, ds) + + +def init_dashboard(): + for k, v in yaml_dict.items(): + load_state(ctrl, v, data_dir=data_dir, name=k) + + # k = next(iter(yaml_dict.keys())) + # load_state(ctrl, yaml_dict[k], data_dir=data_dir, name=k) + + src = ctrl.sources['main'] + fit_control = ctrl.control_panels['FitControl'] + + fit_control.r1 = 0.05 + fit_control.r2 = 0.1 + fit_control.epochs = 200 + fit_control.patience = 100 + + + # ngl = ctrl.views['protein'] + # ngl._ngl.pdb_string = Path(test_dir / '1qyn.pdb').read_text() + fit_result = load_fitresult(fitresult_dir) + + src.add(fit_result, 'gibbs_fit_1') + + pdb_src = ctrl.sources['pdb'] + pdb_src.add_from_string(pdb_string, '1qyn') + + diff = ctrl.control_panels['DifferentialControl'] + #diff._action_add_comparison() + + # ctrl.views['protein'].object = pdb_string + # + # fit_result = load_fitresult(fitresult_dir) + # src.add(fit_result, 'fit_1') + + +#if __name__ == '__main__': +#pn.state.onload(reload_dashboard) +#pn.state.onload(reload_tables) +#pn.state.onload(init_dashboard) + +if __name__ == '__main__': + + #init_dashboard() + + pn.serve(tmpl, show=True, static_dirs={'pyhdx': STATIC_DIR}) + +elif __name__.startswith('bokeh_app'): + tmpl.servable() + +#ctrl.template.servable() + + +# panel serve --show --autoreload --static-dirs pyhdx=C:\Users\jhsmi\pp\PyHDX\pyhdx\web\static \ No newline at end of file diff --git a/pyhdx/web/apps.py b/pyhdx/web/apps.py index d5b55702..2db4e5dc 100644 --- a/pyhdx/web/apps.py +++ b/pyhdx/web/apps.py @@ -85,4 +85,65 @@ def get_view(name): tmpl.main[3:5, 0:6] = log_tab tmpl.main[3:5, 6:12] = peptide_tab + return ctrl, tmpl + + +@logger('pyhdx') +def folding_app(): + cwd = Path(__file__).parent.resolve() + yaml_dict = yaml.safe_load((cwd / 'folding_app.yaml').read_text(encoding='utf-8')) + + ctr = AppConstructor(loggers={'pyhdx': folding_app.logger}, cache=cache) + + ctrl = ctr.parse(yaml_dict) + + ctrl.start() + + fmt = { + 'header_color': '#ffffff', # this is the text + 'header_background': '#00407A', + 'accent_base_color': '#00407A', + 'theme_toggle': False + } + + tmpl = pn.template.FastGridTemplate(title=f'{VERSION_STRING}', **fmt) + controllers = ctrl.control_panels.values() + controls = pn.Accordion(*[controller.panel for controller in controllers], toggle=True) + tmpl.sidebar.append(controls) + + views_names = [ + 'rfu_scatter', + 'coverage', + 'logging_info', + 'logging_debug', + 'protein', + ] + + views = {v: ctrl.views[v] for v in views_names} + [v.update() for v in views.values()] + + # this should be on the view intances probably + def get_view(name): + return pn.Column(views[name].panel, sizing_mode='stretch_both') + + cov_tab = pn.Tabs( + ('Coverage', get_view('coverage')), + ('Protein', get_view('protein')), + ) + + scatter_tab = pn.Tabs( + ('RFU', get_view('rfu_scatter')), + ) + + log_tab = pn.Tabs( + ('Info log', views['logging_info'].panel), + ('Debug log', views['logging_debug'].panel) + ) + + + tmpl.main[0:3, 0:6] = cov_tab + tmpl.main[0:3, 6:12] = scatter_tab + tmpl.main[3:5, 0:6] = log_tab + #tmpl.main[3:5, 6:12] = peptide_tab + return ctrl, tmpl \ No newline at end of file diff --git a/pyhdx/web/controllers.py b/pyhdx/web/controllers.py index 5eaa0015..d83ef5f3 100644 --- a/pyhdx/web/controllers.py +++ b/pyhdx/web/controllers.py @@ -27,6 +27,7 @@ from pyhdx.web.opts import CmapOpts from pyhdx.web.utils import fix_multiindex_dtypes from pyhdx.web.widgets import ASyncProgressBar +from pyhdx.web.transforms import CrossSectionTransform class DevTestControl(ControlPanel): @@ -339,6 +340,229 @@ def _action_remove_datasets(self): self.parent.param.trigger('datasets') # Manual trigger as key assignment does not trigger the param +class PeptideFoldingFileInputControl(PyHDXControlPanel): + """ + This controller allows users to input .csv file (Currently only DynamX format) of 'state' peptide uptake data. + Users can then choose how to correct for back-exchange and which 'state' and exposure times should be used for + analysis. + + """ + + _type = 'peptide_folding_file_input' + + header = 'Peptide Input' + + input_files = param.List() + + fd_state = param.Selector(doc='State used to normalize uptake', label='FD State') + + fd_exposure = param.Selector(doc='Exposure used to normalize uptake', label='FD Exposure') + + nd_state = param.Selector(doc='State used to normalize uptake', label='ND State') + + nd_exposure = param.Selector(doc='Exposure used to normalize uptake', label='ND Exposure') + + exp_state = param.Selector(doc='State for selected experiment', label='Experiment State') + + exp_exposures = param.ListSelector(default=[], objects=[''], label='Experiment Exposures' + , doc='Selected exposure time to use') + + d_percentage = param.Number(95., bounds=(0, 100), doc='Percentage of deuterium in the labelling buffer', + label='Deuterium percentage') + + drop_first = param.Integer(1, bounds=(0, None), doc='Select the number of N-terminal residues to ignore.') + + ignore_prolines = param.Boolean(True, constant=True, doc='Prolines are ignored as they do not exchange D.') + + n_term = param.Integer(1, doc='Index of the n terminal residue in the protein. Can be set to negative values to ' + 'accommodate for purification tags. Used in the determination of intrinsic rate of exchange') + + c_term = param.Integer(0, bounds=(0, None), + doc='Index of the c terminal residue in the protein. Used for generating pymol export script' + 'and determination of intrinsic rate of exchange for the C-terminal residue') + + sequence = param.String('', doc='Optional FASTA protein sequence') + + dataset_name = param.String() + + add_dataset_button = param.Action(lambda self: self._action_add_dataset(), label='Add measurement', + doc='Parse selected peptides for further analysis and apply back-exchange correction') + + hdxm_list = param.ListSelector(label='HDX Measurements', + doc='Lists added HDX-MS measurements', constant=True) + + def __init__(self, parent, **params): + super(PeptideFoldingFileInputControl, self).__init__(parent, _excluded=['be_percent'], **params) + self.src.param.watch(self._hdxm_objects_updated, ['hdxm_objects']) + self.update_box() + + self._df = None # Numpy array with raw input data (or is pd.Dataframe?) + + def make_dict(self): + text_area = pn.widgets.TextAreaInput(name='Sequence (optional)', placeholder='Enter sequence in FASTA format', max_length=10000, + width=300, height=100, height_policy='fixed', width_policy='fixed') + return self.generate_widgets( + input_files=pn.widgets.FileInput(multiple=True, name='Input files'), + temperature=pn.widgets.FloatInput, + d_percentage=pn.widgets.FloatInput, + #fd_percentage=pn.widgets.FloatInput, + sequence=text_area) + + @param.depends('input_files', watch=True) + def _read_files(self): + if self.input_files: + combined_df = read_dynamx(*[StringIO(byte_content.decode('UTF-8')) for byte_content in self.input_files]) + self._df = combined_df + + self.parent.logger.info( + f'Loaded {len(self.input_files)} file{"s" if len(self.input_files) > 1 else ""} with a total ' + f'of {len(self._df)} peptides') + else: + self._df = None + + self._update_fd_state() + self._update_fd_exposure() + self._update_nd_state() + self._update_nd_exposure() + self._update_exp_state_fd() + self._update_exp_state_nd() + self._update_exp_exposure() + + def _update_nd_state(self): + if self._df is not None: + states = list(self._df['state'].unique()) + self.param['nd_state'].objects = states + self.nd_state = states[0] + else: + self.param['fd_state'].objects = [] + + @param.depends('nd_state', watch=True) + def _update_nd_exposure(self): + if self._df is not None: + nd_entries = self._df[self._df['state'] == self.nd_state] + exposures = list(np.unique(nd_entries['exposure'])) + else: + exposures = [] + self.param['nd_exposure'].objects = exposures + if exposures: + self.nd_exposure = exposures[0] + + def _update_fd_state(self): + if self._df is not None: + states = list(self._df['state'].unique()) + self.param['fd_state'].objects = states + self.fd_state = states[0] + else: + self.param['fd_state'].objects = [] + + @param.depends('fd_state', watch=True) + def _update_fd_exposure(self): + if self._df is not None: + fd_entries = self._df[self._df['state'] == self.fd_state] + exposures = list(np.unique(fd_entries['exposure'])) + else: + exposures = [] + self.param['fd_exposure'].objects = exposures + if exposures: + self.fd_exposure = exposures[0] + + @param.depends('fd_state', 'fd_exposure', watch=True) + def _update_exp_state_fd(self): + if self._df is not None: + # Booleans of data entries which are in the selected control + fd_bools = np.logical_and(self._df['state'] == self.fd_state, self._df['exposure'] == self.fd_exposure) + + control_data = self._df[fd_bools].to_records() + other_data = self._df[~fd_bools].to_records() + + intersection = array_intersection([control_data, other_data], fields=['start', 'end']) # sequence? + states = list(np.unique(intersection[1]['state'])) + else: + states = [] + + self.param['exp_state'].objects = states + if states: + self.exp_state = states[0] if not self.exp_state else self.exp_state + + @param.depends('nd_state', 'nd_exposure', watch=True) + def _update_exp_state_nd(self): + if self._df is not None: + # Booleans of data entries which are in the selected control + fd_bools = np.logical_and(self._df['state'] == self.nd_state, + self._df['exposure'] == self.nd_exposure) + + control_data = self._df[fd_bools].to_records() + other_data = self._df[~fd_bools].to_records() + + intersection = array_intersection([control_data, other_data], fields=['start', 'end']) # sequence? + states = list(np.unique(intersection[1]['state'])) + else: + states = [] + + self.param['exp_state'].objects = states + if states: + self.exp_state = states[0] if not self.exp_state else self.exp_state + + @param.depends('exp_state', watch=True) + def _update_exp_exposure(self): + if self._df is not None: + exp_entries = self._df[self._df['state'] == self.exp_state] + exposures = list(np.unique(exp_entries['exposure'])) + exposures.sort() + else: + exposures = [] + + self.param['exp_exposures'].objects = exposures + self.exp_exposures = [e for e in exposures if e != 0.] + + if not self.dataset_name or self.dataset_name in self.param['exp_state'].objects: + self.dataset_name = self.exp_state + + if not self.c_term and exposures: + self.c_term = int(np.max(exp_entries['end'])) + + def _hdxm_objects_updated(self, events): + # Update datasets widget as datasets on parents change + objects = list(self.src.hdxm_objects.keys()) + self.param['hdxm_list'].objects = objects + + def _action_add_dataset(self): + """Apply controls to :class:`~pyhdx.models.PeptideMasterTable` and set :class:`~pyhdx.models.HDXMeasurement`""" + + if self._df is None: + self.parent.logger.info("No data loaded") + return + elif self.dataset_name in self.src.hdxm_objects.keys(): + self.parent.logger.info(f"Dataset name {self.dataset_name} already in use") + return + + peptides = PeptideMasterTable(self._df, d_percentage=self.d_percentage, + drop_first=self.drop_first, ignore_prolines=self.ignore_prolines) + + peptides.set_control((self.fd_state, self.fd_exposure), control_0=(self.nd_state, self.nd_exposure)) + + data = peptides.get_state(self.exp_state) + exp_bools = data['exposure'].isin(self.exp_exposures) + data = data[exp_bools] + + #todo temperature ph kwarg for series + hdxm = HDXMeasurement(data, c_term=self.c_term, n_term=self.n_term, sequence=self.sequence, + name=self.dataset_name) + + self.src.add(hdxm, self.dataset_name) + self.parent.logger.info(f'Loaded dataset {self.dataset_name} with experiment state {self.exp_state} ' + f'({len(hdxm)} timepoints, {len(hdxm.coverage)} peptides each)') + self.parent.logger.info(f'Average coverage: {hdxm.coverage.percent_coverage:.3}%, ' + f'Redundancy: {hdxm.coverage.redundancy:.2}') + + def _action_remove_datasets(self): + raise NotImplementedError('Removing datasets not implemented') + for name in self.hdxm_list: + self.parent.datasets.pop(name) + + self.parent.param.trigger('datasets') # Manual trigger as key assignment does not trigger the param + + class InitialGuessControl(PyHDXControlPanel): """ This controller allows users to derive initial guesses for D-exchange rate from peptide uptake data. @@ -1705,18 +1929,21 @@ class GraphControl(PyHDXControlPanel): def __init__(self, parent, **params): super(GraphControl, self).__init__(parent, **params) - self.widget_transforms = [ - 'coverage_select', - 'rfu_select', - 'rates_select', - 'dG_fit_select', - 'ddG_comparison_select', - 'peptide_select', - 'peptide_mse_select', - 'loss_select', - 'd_calc_select', - 'protein_select' - ] # list of names of transforms which should be compressed/displayed + + self.widget_transforms = [name for name, trs in self.transforms.items() if isinstance(trs, CrossSectionTransform)] + + # self.widget_transforms = [ + # 'coverage_select', + # 'rfu_select', + # 'rates_select', + # 'dG_fit_select', + # 'ddG_comparison_select', + # 'peptide_select', + # 'peptide_mse_select', + # 'loss_select', + # 'd_calc_select', + # 'protein_select' + # ] # list of names of transforms which should be compressed/displayed transforms = [self.transforms[f] for f in self.widget_transforms] for t in transforms: t.param.watch(self._transforms_redrawn, 'redrawn') diff --git a/pyhdx/web/folding_app.yaml b/pyhdx/web/folding_app.yaml new file mode 100644 index 00000000..9454431a --- /dev/null +++ b/pyhdx/web/folding_app.yaml @@ -0,0 +1,200 @@ +config: + title: PyHDX app + +main_controller: + type: pyhdx + #kwargs: ... + +sources: + main: + type: pyhdx + pdb: + type: pdb + +transforms: + peptide_src: + type: table_source + source: main + table: peptides + rfu_src: + type: table_source + source: main + table: rfu_residues + protein_src: # table source which exposued widget which can be used to select which table to use for colors + type: table_source + source: main + table_options: + - rfu_residues + +opts: + base: + type: generic + responsive: True + framewise: True + show_grid: True + shared_axes: False # doesnt seem to do anything + errorbars: + type: generic + line_alpha: 0.5 + line_color: '#8c8c8c' + apply_ranges: False + hooks: + - handle: glyph + attr: upper_head.line_color + value: '#8c8c8c' + - handle: glyph + attr: lower_head.line_color + value: '#8c8c8c' + scatter: + type: generic + size: 8 + rfu: + type: cmap + field: rfu + drfu: + type: cmap + field: drfu + info_log: + type: generic + title: Log Window + debug_log: + type: generic + title: Debug Log + +tools: + coverage_hover: + type: hover + tooltips: + - ['peptide_id', '$index'] + - ['start, end', '@start, @end'] + - ['RFU', '@rfu'] + - ['D (corrected)', '@uptake_corrected'] + - ['sequence', '@sequence'] + rfu_hover: + type: hover + tooltips: + - ['Residue', '@r_number'] + - ['RFU', '@rfu'] + # mode: vline + #only show closest hit: + #https://stackoverflow.com/questions/36434562/displaying-only-one-tooltip-when-using-the-hovertool-tool + #https://github.com/bokeh/bokeh/issues/9087 + +views: + logging_info: + type: logging + logger: pyhdx + level: 20 + opts: + - info_log + logging_debug: + type: logging + logger: pyhdx + level: 10 + opts: + - debug_log + +modules: + coverage_view: + transforms: + coverage_select: + type: cross_section + source: peptide_src + n_levels: 2 + coverage_rectangles: + type: rectangle_layout + source: coverage_select + left: start + right: end + passthrough: + - rfu + - uptake_corrected + - sequence + - start + - end + opts: + coverage: + type: generic + color: rfu + colorbar: True + xlabel: Residue Number + ylabel : '' + yticks: 0 + title: Peptide coverage + tools: + - coverage_hover + views: + coverage: + type: rectangles + source: coverage_rectangles + opts: + - base + - coverage + - rfu + vdims: + - rfu + - uptake_corrected + - sequence + - start + - end + + rfu: + transforms: + rfu_select: + type: cross_section + source: rfu_src + n_levels: -1 # todo change to -1? + opts: + rfu_scatter: + type: generic + xlabel: Residue Number + ylabel: RFU + title: RFU Scatter + color: rfu + colorbar: True + ylim: [0, null] + tools: + - rfu_hover + views: + rfu_scatter: + type: scatter + source: rfu_select + x: r_number + y: rfu + opts: + - base + - scatter + - rfu_scatter + - rfu # rename rfu_cmap + #x: r_number + + protein_view: + transforms: + protein_select: + type: cross_section + source: protein_src + n_levels: -1 + + views: + protein: #NGL? + type: ngl_colors + sources: + pdb: pdb + color: protein_select + opts: # opts are not applied directly but matched to color dataframe and then applied + - rfu + dependencies: + opts: + - rfu + + +controllers: + #- peptide_file_input # todo by name ? + #- initial_guess + - peptide_folding_file_input + - color_transform + - protein #rename: NGL? + - graph + - file_export + - figure_export + - session_manager From 8722df3b95c7c5262a3ea20c98d826f078b2bdc8 Mon Sep 17 00:00:00 2001 From: Jochem Smit Date: Wed, 15 Dec 2021 14:26:02 +0100 Subject: [PATCH 2/3] update index page --- .../{dev_gui_folding.py => dev_gui_rfu.py} | 4 +- pyhdx/cli.py | 2 +- pyhdx/web/apps.py | 31 +- pyhdx/web/{ => apps}/pyhdx_app.yaml | 0 .../{folding_app.yaml => apps/rfu_app.yaml} | 4 +- pyhdx/web/controllers.py | 2 +- pyhdx/web/readme/molstar.png | Bin 0 -> 100841 bytes pyhdx/web/readme/pyhdx_diagram.py | 173 +++++++++ pyhdx/web/serve.py | 10 +- pyhdx/web/static/index.html | 359 ++++++++++++++++++ 10 files changed, 555 insertions(+), 30 deletions(-) rename dev/gui/{dev_gui_folding.py => dev_gui_rfu.py} (98%) rename pyhdx/web/{ => apps}/pyhdx_app.yaml (100%) rename pyhdx/web/{folding_app.yaml => apps/rfu_app.yaml} (97%) create mode 100644 pyhdx/web/readme/molstar.png create mode 100644 pyhdx/web/static/index.html diff --git a/dev/gui/dev_gui_folding.py b/dev/gui/dev_gui_rfu.py similarity index 98% rename from dev/gui/dev_gui_folding.py rename to dev/gui/dev_gui_rfu.py index 0ec55bb5..22581655 100644 --- a/dev/gui/dev_gui_folding.py +++ b/dev/gui/dev_gui_rfu.py @@ -14,7 +14,7 @@ from pyhdx.batch_processing import yaml_to_hdxm from pyhdx.fileIO import csv_to_dataframe, load_fitresult from pyhdx.fileIO import csv_to_protein -from pyhdx.web.apps import folding_app +from pyhdx.web.apps import rfu_app from pyhdx.web.base import STATIC_DIR from pyhdx.web.utils import load_state, fix_multiindex_dtypes @@ -41,7 +41,7 @@ def my_exception_hook(exctype, value, traceback): sys.excepthook = my_exception_hook -ctrl, tmpl = folding_app() +ctrl, tmpl = rfu_app() cwd = Path(__file__).parent.resolve() diff --git a/pyhdx/cli.py b/pyhdx/cli.py index 309f62dd..8a29538e 100644 --- a/pyhdx/cli.py +++ b/pyhdx/cli.py @@ -35,7 +35,7 @@ def main(): print(f"Started new Dask LocalCluster at {scheduler_address}") if args.serve: - serve.run_main() + serve.run_apps() if __name__ == '__main__': diff --git a/pyhdx/web/apps.py b/pyhdx/web/apps.py index 2db4e5dc..f953a621 100644 --- a/pyhdx/web/apps.py +++ b/pyhdx/web/apps.py @@ -12,10 +12,18 @@ #cache = HybridHDFCache(file_path ='test123.h5') + +fmt = { + 'header_color': '#ffffff', # this is the text + 'header_background': '#00407A', + 'accent_base_color': '#00407A', + 'theme_toggle': False +} + @logger('pyhdx') def main_app(): cwd = Path(__file__).parent.resolve() - yaml_dict = yaml.safe_load((cwd / 'pyhdx_app.yaml').read_text(encoding='utf-8')) + yaml_dict = yaml.safe_load((cwd / 'apps' / 'pyhdx_app.yaml').read_text(encoding='utf-8')) ctr = AppConstructor(loggers={'pyhdx': main_app.logger}, cache=cache) @@ -23,13 +31,6 @@ def main_app(): ctrl.start() - fmt = { - 'header_color': '#ffffff', # this is the text - 'header_background': '#00407A', - 'accent_base_color': '#00407A', - 'theme_toggle': False - } - tmpl = pn.template.FastGridTemplate(title=f'{VERSION_STRING}', **fmt) controllers = ctrl.control_panels.values() controls = pn.Accordion(*[controller.panel for controller in controllers], toggle=True) @@ -45,7 +46,6 @@ def main_app(): 'rates', 'gibbs_overlay', 'peptide_mse', - #'peptide_scatter', 'peptide_overlay', 'loss_lines' ] @@ -89,22 +89,17 @@ def get_view(name): @logger('pyhdx') -def folding_app(): +def rfu_app(): cwd = Path(__file__).parent.resolve() - yaml_dict = yaml.safe_load((cwd / 'folding_app.yaml').read_text(encoding='utf-8')) + yaml_dict = yaml.safe_load((cwd / 'apps' / 'rfu_app.yaml').read_text(encoding='utf-8')) - ctr = AppConstructor(loggers={'pyhdx': folding_app.logger}, cache=cache) + ctr = AppConstructor(loggers={'pyhdx': rfu_app.logger}, cache=cache) ctrl = ctr.parse(yaml_dict) ctrl.start() - fmt = { - 'header_color': '#ffffff', # this is the text - 'header_background': '#00407A', - 'accent_base_color': '#00407A', - 'theme_toggle': False - } + tmpl = pn.template.FastGridTemplate(title=f'{VERSION_STRING}', **fmt) controllers = ctrl.control_panels.values() diff --git a/pyhdx/web/pyhdx_app.yaml b/pyhdx/web/apps/pyhdx_app.yaml similarity index 100% rename from pyhdx/web/pyhdx_app.yaml rename to pyhdx/web/apps/pyhdx_app.yaml diff --git a/pyhdx/web/folding_app.yaml b/pyhdx/web/apps/rfu_app.yaml similarity index 97% rename from pyhdx/web/folding_app.yaml rename to pyhdx/web/apps/rfu_app.yaml index 9454431a..5d0b6b72 100644 --- a/pyhdx/web/folding_app.yaml +++ b/pyhdx/web/apps/rfu_app.yaml @@ -189,9 +189,7 @@ modules: controllers: - #- peptide_file_input # todo by name ? - #- initial_guess - - peptide_folding_file_input + - peptide_rfu_file_input - color_transform - protein #rename: NGL? - graph diff --git a/pyhdx/web/controllers.py b/pyhdx/web/controllers.py index d83ef5f3..6b3cfe8f 100644 --- a/pyhdx/web/controllers.py +++ b/pyhdx/web/controllers.py @@ -348,7 +348,7 @@ class PeptideFoldingFileInputControl(PyHDXControlPanel): """ - _type = 'peptide_folding_file_input' + _type = 'peptide_rfu_file_input' header = 'Peptide Input' diff --git a/pyhdx/web/readme/molstar.png b/pyhdx/web/readme/molstar.png new file mode 100644 index 0000000000000000000000000000000000000000..d03de2faf00f70cf85e4f080fcaf6fc843a94810 GIT binary patch literal 100841 zcmeFZ>Hsg2WI;kCYl+(nyHFsDU6YNDI=9 zfW+@LKgah!xNcs@v2o+I!Sj5c@i?1kEe$0id>Z^ackU3WC@bjPxpNl`yj33J08eT- zewyC7^Yo62f~?-ltey5hrh0*m`$68b5X7YrK_`!nyecapV#jk~bO;IFT3ZFrY_*P?pE zIKHt`OK;bv^JVqv#j7alNbCRq_5TS6UQ0ccV;Cft{uuW2n%$wCsZ>Nldr!o0@aMW} 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zGhP5{#_Q)E=c6u?F^&K3nDnLp|M&lS2AmUiE-qRBsp_{U8<74F_(3Q=g_S9q2K+Dd CxdSf% literal 0 HcmV?d00001 diff --git a/pyhdx/web/readme/pyhdx_diagram.py b/pyhdx/web/readme/pyhdx_diagram.py index e69de29b..17bd80e8 100644 --- a/pyhdx/web/readme/pyhdx_diagram.py +++ b/pyhdx/web/readme/pyhdx_diagram.py @@ -0,0 +1,173 @@ +from functools import partial +from pathlib import Path +from urllib.request import urlretrieve + +import yaml +from diagrams import Cluster, Diagram +from diagrams.aws.compute import Outposts, EC2, AutoScaling +from diagrams.aws.cost import CostExplorer +from diagrams.aws.database import Timestream, Redshift +from diagrams.aws.management import CommandLineInterface +from diagrams.custom import Custom + +root_dir = Path(__file__).parent.parent.parent.parent + +source_nodes = { + 'pyhdx': Timestream, + 'pdb': Redshift +} + +transform_nodes = { + 'table_source': Outposts, + 'cross_section': AutoScaling, +} +TRANSFORM_DEFAULT = EC2 + +opts_nodes = {} + +OPTS_DEFAULT = CostExplorer + +view_nodes = { + 'ngl_colors': partial(Custom, icon_path='molstar.png'), + 'logging': CommandLineInterface +} + +hv_logo_url = 'https://holoviews.org/_static/logo.png' +hv_icon = "holoviews.png" +urlretrieve(hv_logo_url, hv_icon) +VIEW_DEFAULT = partial(Custom, icon_path=hv_icon) + +sources = {} +transforms = {} +opts = {} +views = {} + +cluster_attr = { + "fontsize": "20", + "bgcolor": "#e3e5e6", +} + +diagram_attr = { + # 'nodesep': '0.5', + 'layout': 'dot', + # 'pack': 'true', + # 'clusterrank': 'local', + # 'packMode': 'clust' +} + + +def make_diagram(name, yaml_dict): + add_opts = False # adding opts make the resulting scheme a bit messy + opt_connections = [] + + with Diagram(name, show=False, outformat='png', graph_attr=diagram_attr): + for src_name, spec in yaml_dict.get('sources', None).items(): + node = source_nodes[spec['type']] + src = node(src_name) + sources[src_name] = src + + for trs_name, spec in yaml_dict.get('transforms', None).items(): + node = transform_nodes.get(spec['type'], TRANSFORM_DEFAULT) + trs = node(trs_name) + transforms[trs_name] = trs + if 'source' in spec: + source = sources.get(spec['source']) or transforms.get(spec['source']) + source >> trs + + # repeated code! + for view_name, spec in yaml_dict.get('views', {}).items(): + node = view_nodes.get(spec['type'], VIEW_DEFAULT) + view = node(view_name) + views[view_name] = view + if 'source' in spec: + source = sources.get(spec['source']) or transforms.get(spec['source']) + source >> view + elif 'sources' in spec: + for src_id, src_name in spec['sources'].items(): + source = sources.get(src_name) or transforms.get(src_name) + source >> view + elif 'views' in spec: + for component_view_name in spec['views']: + component_view = views.get(component_view_name) + component_view >> view + if add_opts and 'opts' in spec: + for opt_name in spec['opts']: + if isinstance(opt_name, dict): + pass + else: + try: + opt = opts[opt_name] + view << opt + except KeyError: + opt_connections.append((opt_name, view)) + + for module_name, module_spec in yaml_dict['modules'].items(): + with Cluster(module_name, graph_attr=cluster_attr): + for src_name, spec in module_spec.get('sources', {}).items(): + node = source_nodes[spec['type']] + src = node(src_name) + sources[src_name] = src + + for trs_name, spec in module_spec.get('transforms', {}).items(): + node = transform_nodes.get(spec['type'], TRANSFORM_DEFAULT) + trs = node(trs_name) + transforms[trs_name] = trs + if 'source' in spec: + source = sources.get(spec['source']) or transforms.get(spec['source']) + source >> trs + + if add_opts: + for opt_name, spec in module_spec.get('opts', {}).items(): + node = opts_nodes.get(spec['type'], OPTS_DEFAULT) + opt = node(opt_name) + opts[opt_name] = opt + + for view_name, spec in module_spec.get('views', {}).items(): + node = view_nodes.get(spec['type'], VIEW_DEFAULT) + view = node(view_name) + views[view_name] = view + if 'source' in spec: + source = sources.get(spec['source']) or transforms.get(spec['source']) + source >> view + elif 'sources' in spec: + for src_id, src_name in spec['sources'].items(): + source = sources.get(src_name) or transforms.get(src_name) + source >> view + elif 'views' in spec: + for component_view_name in spec['views']: + component_view = views.get(component_view_name) + component_view >> view + if add_opts and 'opts' in spec: + for opt_name in spec['opts']: + if isinstance(opt_name, dict): + pass + else: + try: + opt = opts[opt_name] + view << opt + except KeyError: + opt_connections.append((opt_name, view)) + + if add_opts: + with Cluster('Opts'): + for opt_name, spec in yaml_dict['opts'].items(): + node = opts_nodes.get(spec['type'], OPTS_DEFAULT) + opt = node(opt_name) + opts[opt_name] = opt + + for opt_name, view in opt_connections: + view << opts[opt_name] + + +if __name__ == '__main__': + app_names = ['PyHDX_main_application', 'PyHDX_rfu'] + app_files = ['pyhdx_app.yaml', 'rfu_app.yaml'] + + d = {} + for name, file in zip(app_names, app_files): + yaml_dir = root_dir / 'pyhdx' / 'web' / 'apps' / file + yaml_str = yaml_dir.read_text(encoding='utf-8') + d[name] = yaml.safe_load(yaml_str) + + for name, yaml_dict in d.items(): + make_diagram(name, yaml_dict) \ No newline at end of file diff --git a/pyhdx/web/serve.py b/pyhdx/web/serve.py index 2347f6d4..633fbbf5 100644 --- a/pyhdx/web/serve.py +++ b/pyhdx/web/serve.py @@ -8,15 +8,15 @@ from pyhdx.config import cfg from pyhdx.local_cluster import verify_cluster -from pyhdx.web.apps import main_app # , diff_app, single_app, folding_app, full_deuteration_app +from pyhdx.web.apps import main_app, rfu_app from pyhdx.web.base import STATIC_DIR APP_DICT = { 'main': lambda: main_app()[1], + 'rfu': lambda: rfu_app()[1] } - -def run_main(): +def run_apps(): np.random.seed(43) torch.manual_seed(43) @@ -46,10 +46,10 @@ def run_main(): tornado_logger.addHandler(fh) print("Welcome to the PyHDX server!") - pn.serve(APP_DICT, static_dirs={'pyhdx': STATIC_DIR}) + pn.serve(APP_DICT, static_dirs={'pyhdx': STATIC_DIR}, index=str(STATIC_DIR / 'index.html')) if __name__ == '__main__': - run_main() + run_apps() diff --git a/pyhdx/web/static/index.html b/pyhdx/web/static/index.html new file mode 100644 index 00000000..030a5e5c --- /dev/null +++ b/pyhdx/web/static/index.html @@ -0,0 +1,359 @@ + + + + + + + Panel Applications + + + + + + + + + + + + + + + + + + + + + + + + +
+ + + + + + + + + +
+

+ Welcome to the PyHDX web server + +

+
+
+
+ + + +
+
+ + +
+

Made with 🐍, ❤️, + Fast + and + Panel + . +

+
+
+ + + + From f4b80d80d85d64272d23bfd6752fdfbb121b7cd5 Mon Sep 17 00:00:00 2001 From: Jochem Smit Date: Wed, 15 Dec 2021 14:29:03 +0100 Subject: [PATCH 3/3] update manifest and add header image --- MANIFEST.in | 2 +- images/pyhdx_header.png | Bin 0 -> 268172 bytes 2 files changed, 1 insertion(+), 1 deletion(-) create mode 100644 images/pyhdx_header.png diff --git a/MANIFEST.in b/MANIFEST.in index 81b1ad29..6013120e 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -12,7 +12,7 @@ recursive-include docs *.rst conf.py Makefile make.bat *.jpg *.png *.gif include versioneer.py include pyhdx/_version.py include pyhdx/web/*.html -include pyhdx/web/*.yaml +include pyhdx/web/apps/*.yaml include pyhdx/config.ini graft pyhdx/web/static \ No newline at end of file diff --git a/images/pyhdx_header.png b/images/pyhdx_header.png new file mode 100644 index 0000000000000000000000000000000000000000..6e16275a2a4b311492767a9370000262425aefef GIT binary patch literal 268172 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+ +
+ +

+ The PyHDX web application allows users to upload and process HDX-MS datasets.r> PyHDX calculates relative + fractional uptake (RFU) values, as well as ΔG of exchange and differential dynamics (ΔΔG).
+

+ +

+ For more details please read our paper in Analytical + Chemistry or refer to the documentation for more + practical usage guidelines. +

+ +

+ On our GitHub page you can find information on the latest + releases, upcoming features, report bugs and request features, or contribute to PyHDX development by submitting + a Pull Request.
+

+ +

+ If you found PyHDX useful for your work, please cite us:
+ Smit, J. H., Krishnamurthy, S., Srinivasu, B. Y., Parakra, R., Karamanou, S., & Economou, A. (2021). Probing + Universal Protein Dynamics Using Hydrogen–Deuterium Exchange Mass Spectrometry-Derived Residue-Level Gibbs Free + Energy. Analytical Chemistry, 2021, 93, 12840–12847. + https://doi.org/10.1021/acs.analchem.1c02155 +

+

Available applications:

+ +
    +
  • Main: Full analysis pipeline including ΔG and ΔΔG values
  • +
  • RFU: Only relative fractional uptake, derived from FD and ND control samples
  • +
+ +

+
+