Added contacts spectrum coloring by inter-residue areas.

kliment-olechnovic · Nov 13, 2022 · a9436c3 · a9436c3
1 parent b95167a
commit a9436c3
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Showing 2 changed files with 19 additions and 3 deletions.
diff --git a/expansion_js/src/duktaper/operators/plot_contacts_map.h b/expansion_js/src/duktaper/operators/plot_contacts_map.h
@@ -33,8 +33,9 @@ class PlotContactsMap : public scripting::OperatorBase<PlotContactsMap>
 	std::vector<std::string> representation_names;
 	std::string file;
 	int fixed_plot_size;
+	bool on_white;
 
-	PlotContactsMap() : fixed_plot_size(0)
+	PlotContactsMap() : fixed_plot_size(0), on_white(false)
 	{
 	}
 
@@ -43,6 +44,7 @@ class PlotContactsMap : public scripting::OperatorBase<PlotContactsMap>
 		parameters_for_selecting=scripting::OperatorsUtilities::read_generic_selecting_query(input);
 		representation_names=input.get_value_vector_or_default<std::string>("rep", std::vector<std::string>());
 		fixed_plot_size=input.get_value_or_default<int>("fixed-plot-size", 0);
+		on_white=input.get_flag("on-white");
 		file=input.get_value<std::string>("file");
 		scripting::assert_file_name_input(file, false);
 	}
@@ -52,6 +54,7 @@ class PlotContactsMap : public scripting::OperatorBase<PlotContactsMap>
 		scripting::OperatorsUtilities::document_read_generic_selecting_query(doc);
 		doc.set_option_decription(CDOD("rep", CDOD::DATATYPE_STRING_ARRAY, "representation names", ""));
 		doc.set_option_decription(CDOD("fixed-plot-size", CDOD::DATATYPE_INT, "fixed side length of output plot", ""));
+		doc.set_option_decription(CDOD("on-white", CDOD::DATATYPE_BOOL, "flag to use white background", false));
 		doc.set_option_decription(CDOD("file", CDOD::DATATYPE_STRING, "path to output PNG file"));
 	}
 
@@ -175,7 +178,7 @@ class PlotContactsMap : public scripting::OperatorBase<PlotContactsMap>
 		}
 
 		{
-			std::vector<unsigned char> png_image_data(plot_size*plot_size*4, 0);
+			std::vector<unsigned char> png_image_data(plot_size*plot_size*4, (on_white ? 255 : 0));
 			for(std::size_t i=3;i<png_image_data.size();i+=4)
 			{
 				png_image_data[i]=255;

diff --git a/src/scripting/operators/spectrum_contacts.h b/src/scripting/operators/spectrum_contacts.h
@@ -91,7 +91,7 @@ class SpectrumContacts : public OperatorBase<SpectrumContacts>
 
 		const std::set<std::size_t> representation_ids=data_manager.contacts_representation_descriptor().ids_by_names(representation_names);
 
-		if(by!="area" && by!="adjunct" && by!="dist-centers" && by!="dist-balls" && by!="seq-sep" && by!="residue-ids")
+		if(by!="area" && by!="residue-area" && by!="adjunct" && by!="dist-centers" && by!="dist-balls" && by!="seq-sep" && by!="residue-ids")
 		{
 			throw std::runtime_error(std::string("Invalid 'by' value '")+by+"'.");
 		}
@@ -144,6 +144,19 @@ class SpectrumContacts : public OperatorBase<SpectrumContacts>
 				map_of_ids_values[*it]=data_manager.contacts()[*it].value.area;
 			}
 		}
+		else if(by=="residue-area")
+		{
+			std::map<common::ChainResidueAtomDescriptorsPair, double> residue_ids_to_values;
+			for(std::set<std::size_t>::const_iterator it=ids.begin();it!=ids.end();++it)
+			{
+				const Contact& contact=data_manager.contacts()[*it];
+				residue_ids_to_values[common::ConversionOfDescriptors::get_contact_descriptor(data_manager.atoms(), contact).without_some_info(true, true, false, false)]+=contact.value.area;
+			}
+			for(std::set<std::size_t>::const_iterator it=ids.begin();it!=ids.end();++it)
+			{
+				map_of_ids_values[*it]=residue_ids_to_values[common::ConversionOfDescriptors::get_contact_descriptor(data_manager.atoms(), data_manager.contacts()[*it]).without_some_info(true, true, false, false)];
+			}
+		}
 		else if(by=="dist-centers")
 		{
 			for(std::set<std::size_t>::const_iterator it=ids.begin();it!=ids.end();++it)