continued with moldyn tool

tools/moldyn/moldyn-loader.h

@@ -150,6 +150,15 @@ class MolDyn
 		}
 
 
+		/**
+		 * get atom coordinates for a specific frame
+		 */
+		const t_vec& GetAtomCoords(std::size_t idxType, std::size_t idxSubType, std::size_t iFrameIdx) const
+		{
+			return GetFrame(iFrameIdx).GetAtomCoords(idxType, idxSubType);
+		}
+
+
 		/**
 		 * get atom coordinates for all frames
 		 */

tools/moldyn/moldyn.h

@@ -53,10 +53,15 @@ protected:
 	void AfterGLInitialisation();
 
 	void SliderValueChanged(int val);
+
+	void SelectAll();
 	void SelectNone();
 
 	std::tuple<bool, std::size_t, std::size_t, std::size_t> GetAtomIndexFromHandle(std::size_t handle) const;
+
 	void CalculateDistanceBetweenAtoms();
+	void CalculatePositionsOfAtoms();
+	void CalculateDeltaDistancesOfAtoms();
 
 	void DeleteAtomUnderCursor();
 	void DeleteAllAtomsOfSameType();