proteindf_tools.pdfgraph module¶

class proteindf_tools.pdfgraph.BarGraph[source]¶

Bases: DfGraph

plot(data, labels=None)[source]¶

class proteindf_tools.pdfgraph.DfDistanceVsElementGraph(log=False)[source]¶

Bases: DfGraph

load(path)[source]¶

class proteindf_tools.pdfgraph.DfDosGraph[source]¶

Bases: DfGraph

add_draw_series(index, label='', fmt='')[source]¶

load_data(path)[source]¶

property num_of_series¶

class proteindf_tools.pdfgraph.DfEnergyLevelHistoryGraphH[source]¶

Bases: DfGraph

Draw the energy levels as horizontal lines.

load_data(path)[source]¶

select_iterations(iterations)[source]¶

set_HOMO_level(level)[source]¶

set_LUMO_level(level)[source]¶

class proteindf_tools.pdfgraph.DfEnergyLevelHistoryGraphV[source]¶

Bases: DfEnergyLevelHistoryGraphH

Draw the energy levels as vertical lines.

class proteindf_tools.pdfgraph.DfEnergyLevelTraceGraph[source]¶

Bases: DfGraph

property connection_color¶

property reference_line_color¶

set_data(elevel0, elevel1, connections)[source]¶

set data

Parameters:

elevel0 (list) – energy level for data0
elevel1 (list) – energy level for data1
connections (list of list) – connection; [index1, index2, ratio]

property target_line_color¶

class proteindf_tools.pdfgraph.DfGraph(**figure_kwd)[source]¶

Bases: object

property aspect¶

property is_draw_grid¶

property legend¶

save(path)[source]¶

property size¶

property title¶

property xlabel¶

property xmax¶

property xmin¶

property xscale¶

property xticklabels¶

property xticks¶

property ylabel¶

property ymax¶

property ymin¶

property yscale¶

property yticklabels¶

property yticks¶

class proteindf_tools.pdfgraph.DfGvalsGraph[source]¶

Bases: DfGraph

set_data(x_occ, y_occ, x_vir, y_vir)[source]¶

class proteindf_tools.pdfgraph.DfLineChart[source]¶

Bases: DfGraph

add_data(X, Y)[source]¶

class proteindf_tools.pdfgraph.DfMatrixGraph(matrix, **figure_kwd)[source]¶

Bases: DfGraph

property cmap¶

property is_diverging¶

property should_write_values¶

property vmax¶

property vmin¶

class proteindf_tools.pdfgraph.DfPopulationGraph[source]¶

Bases: DfGraph

load_data(path)[source]¶

class proteindf_tools.pdfgraph.DfTotalEnergyHistGraph[source]¶

Bases: DfGraph

load_data(path)[source]¶

class proteindf_tools.pdfgraph.DfVectorGraph(vector, **figure_kwd)[source]¶: Bases: DfGraph

class proteindf_tools.pdfgraph.EnergyLevelChart[source]¶

Bases: object

savefig(fname)[source]¶

set_data(itr, values)[source]¶

class proteindf_tools.pdfgraph.Graph(size=None)[source]¶

Bases: object

colors = ['blue', 'green', 'red', 'cyan', 'magenta', 'yellow']¶

draw_grid(yn)[source]¶

draw_legend(yn)[source]¶

file_out(file_path)[source]¶

plot_basis(type='s', coef=[], exponent=[], color='blue')[source]¶: print Gaussian

set_xlabel(label)[source]¶

set_xrange(min_value, max_value)[source]¶

set_xscale(value)[source]¶

set_ylabel(label)[source]¶

set_yrange(min_value, max_value)[source]¶

set_yscale(value)[source]¶

class proteindf_tools.pdfgraph.GraphConvergenceCheck(size=None)[source]¶

Bases: Graph

plot(values, label='', marker='+', linestyle='-')[source]¶: plot convergence history data

plotLog(values, label='', marker='+', linestyle='-')[source]¶: plot convergence history data (log)

class proteindf_tools.pdfgraph.GraphEnergyLevelHistory(size=None)[source]¶

Bases: Graph

plot_energy_levels(iteration, levels, homo_level=-1)[source]¶: levels is the list of energy level.

class proteindf_tools.pdfgraph.GraphEnergyLevelSingle(size=None)[source]¶

Bases: Graph

plot_energy_levels(levels, homo_level=-1)[source]¶: levels is the list of energy level.

class proteindf_tools.pdfgraph.GraphTotalEnergyHistory(size=None)[source]¶

Bases: Graph

plot(values, label='', marker='+', linestyle='-')[source]¶: plot total energy history data

class proteindf_tools.pdfgraph.LineChart[source]¶

Bases: object

savefig(fname)[source]¶

set_data(x, y)[source]¶

class proteindf_tools.pdfgraph.MidpointLogNorm(vmin=None, vmax=None, midpoint=None, clip=False)[source]¶: Bases: LogNorm

class proteindf_tools.pdfgraph.MidpointNormalize(vmin=None, vmax=None, midpoint=None, clip=False)[source]¶: Bases: Normalize