Computer graphics system for selectively modelling molecules and investigating the chemical and physical properties thereof

In a computer graphics system for modeling molecules, said system comprising:

• a processor;
• a controller coupled to the processor to direct operations of said graphics system and to store data relative to models of the conformation of molecules;
• a memory coupled to said processor to store data relative to known atoms and molecules, and intra-molecular forces between atoms in said molecules;
• a pointer manipulation device coupled to the processor to provide a user the capability to select models of said atoms and molecules from said memory, to provide input relative to said models, and to select commands and functions of the controller relative to said models;
• and
• a monitor coupled to the processor to provide a display of information and said models of the conformation of atoms and molecules from said data in said memory, said model comprising graphical elements used to represent atoms and molecules and bonds between them with said bonds being represented by line segments between two atoms;
• wherein a pictorial manipulation element is displayed on one of said atoms, molecules or bonds between them of said model displayed on said monitor so that a user can select and manipulate said pictorial manipulation element with said pointer manipulation device with said pointer manipulation device initially placed directly on said pictorial manipulation element to change directly the conformation of the atoms and molecules of said model.

A method for investigating influences among elements of individual molecules on a computer graphics system including a processor, a controller to direct operations, a memory coupled to said processor in which to store data, commands and routines, a pointer manipulation device coupled to said processor to provide a user the capability to select data and commands from said memory, and to direct operations of said controller, and a monitor coupled to said processor to display conformations of user selected atoms and molecules from data stored in said memory, said method comprising the steps of:

• a. said user selecting one of said molecules from said memory using said pointer manipulation device;
• b. said system displaying on said monitor, in response to step a., a model of the conformation of said selected molecule comprising graphical elements representing the constituent atoms and intra-molecular bonds;
• c. said system displaying a pictorial manipulation element on at least one of the graphical elements of the model displayed on said monitor in step b.;
• d. said user selectively moving the manipulation element displayed by step c. by manipulation of an indicator displayed on said monitor that is directly controlled through the use of said pointer manipulation device;
• and
• e. said system responds to the movement in step d. by changing the displayed conformation of said model around said manipulation element in response to the extent of said movement in keeping with the intra-molecular forces defined in the corresponding molecular data, commands and routines stored in said memory.