Apparatus and method for integrating a physical molecular model with a computer-based visualization and simulation model

This application claims benefit of U.S. Provisional Patent Application No. 60/437,525, filed Dec. 31, 2002, and U.S. Provisional Patent Application No. 60/477,283, filed Jun. 10, 2003.

The present invention relates generally to physical modeling and simulation and, more particularly, to an apparatus and method for interfacing a physical molecular model with a computer system for molecular visualization and simulation.

Molecular modeling generally consists of two fields: physical molecular modeling tool kits and the resulting physical models, and computer-based molecular visualization and simulation software (i.e., virtual modeling).

Physical modeling tool kits allow a person to build a physical representation, e.g., of the atomic structure of a molecule. These molecular modeling tool kits consist of hardware elements, usually spherical, that represent individual atoms and other hardware elements, usually rod-shaped, that represent bonds between atoms. Molecular modeling tool kit users can construct a physical model that demonstrates the static properties of a particular molecular structure, such as the atomic structure and the distance between atoms.

Physical modeling tool kits such as these are static and non-interactive. The resulting three-dimensional (“3-D”) physical model cannot represent characteristics of the system that are not obvious to the human eye, such as the energetics of the system. Further, such models cannot represent the dynamic characteristics of the molecular system when it is in a changing environment such as shifting loads, stresses, or molecular and atomic interactions. Changing experimental variables also are not readily modeled, such as varying wind loads on a truss, bridge, or civil structure. Finally, molecular modeling tool kits and physical models do not computationally process or represent a virtual model of the subject matter on a computer screen.

Virtual software tools allow a user to create a virtual model, e.g., a molecule on a computer, to visualize the atomic structure and to simulate the characteristics of the molecular system. Examples of such commercially available software tools include Insight II, available from Accelrys (www.accelrys.com), and Virtual Molecular Dynamics (University of Chicago). Some such software tools are capable of representing the molecular structure, analyzing the molecular energetics, and simulating changes within the molecule or interactions with other molecules. Some software tools incorporate quantum mechanical effects, either by semi-empirical methods or using actual ab initio methods.

Unfortunately, although state-of-the-art visualization and simulation software is sufficiently powerful to simulate a molecular or other structure, it is difficult to obtain the geometry of choice by manipulating a virtual model on the computer screen. The user input interface in both creating the virtual model or in modifying that model for simulation is generally limited to the keyboard/mouse or a similar human-computer interface. The user can control only one parameter at a time, such as the rotation of a dihedral angle or the addition of a new atom. This process is unintuitive and time consuming.

Rather, it is more intuitive and faster to manipulate by hand a physical 3-D physical model, conforming it to the geometry of choice. However, such physical models are static and are not capable of simulating complex characteristics of the resulting structure. Even after the preferred geometry is obtained, only limited useful information can be obtained without a computer and the appropriate visualization and simulation software.

What is needed is a modeling system that includes the benefits of both physical and virtual modeling systems. Such a hybrid modeling system should include the speed and ease-of-use characteristics of physical models, and also include the advanced computational and visualization tools available in computer-based virtual modeling programs.

The present invention seeks to overcome the limitations of physical and virtual models described above by integrating them with each other. Aspects of the invention include physical models that communicate with computer-based visualization and simulation software tools, and virtual models that send information to physical models.

One aspect of the invention features a node element for use in assembling a plurality of structural elements, the node element comprising a body and one or more connection ports disposed relative to the body. At least one of the connection ports can be coupled to an adjacent structural element. The node element also includes a computational unit within the body, which receives information of physical characteristics of the node element from the connection port. The node element can also include a communications device capable of providing node element information, such as the information of the physical characteristics. The information can be used to determine a topology of the node element. The information of physical characteristics can be obtained from a sensor disposed within the node element, e.g., at or near the connection port. The information of physical characteristics from the sensors can be received by the computational unit.

Different types of sensors can be used with the node element, including sensors that detect information about at least one of movement of the node element with respect to a bond element, rotational orientation with respect to the connection port, movement of the node element with respect to one of the structural elements, position or movement of the node element with respect to an external spatial orientation reference point, and physical stress upon the node element. Sensors can include rotational sensors, accelerometers, a compass, an inclinometer, magnetometers, and gyroscopes. Some sensors can store or provide information relating to changes in the physical characteristics of the node element.

Embodiments also include the adjacent structural element comprising a bond element. Embodiments can also include a control device that manipulates a physical characteristic, e.g., the connection port. The control device can include an actuator, a vibrating unit, and/or a light emitting diode.

The node element can include a communications device that transfers data from the computational unit to one of the structural elements. A communications device of a first node element can also transfer information from a second computational unit disposed within a second node element to one of the structural elements, e.g., a structural element adjacent to the first node element. Data from a computational unit, such as information of physical characteristics of the node element, can be provided to a computer system external to the node element or the plurality of structural elements. Such data can be exchanged in both directions using the communications device, between the computational unit and the external computer system. The communications device can include a wireless transmitter, and the wireless transmitter can be used for this purpose.

Some embodiments include a node element comprising a power transmission interface, which is capable of transferring power, e.g., from a source external to the node element through at least one of the connection ports to the node element.

Another aspect of the invention features a bond element for use in assembling a plurality of structural elements, comprising a body and a first and second connection port disposed relative to the body. At least one of the connection ports can be coupled to an adjacent structural element. A computational unit is disposed within the body and receives information of physical characteristics of the bond element from the first or second connection ports. Sensors can be used to detect such information, and suitable sensors include sensors that detect information about at least one of movement of the bond element with respect to a structural element, rotational orientation with respect to the connection port, position or movement of the bond element with respect to an external spatial orientation reference point, and physical stress upon the bond element. The sensors can include rotational sensors, accelerometers, a compass, an inclinometer, magnetometers, and gyroscopes.

Yet another aspect of the invention is a hybrid modeling system comprising a physical model and a virtual model. The physical model includes at least one node element capable of being coupled to a structural element, the node element including information about physical characteristics of the node element. The virtual model runs on a computer system and the information of the physical characteristics is provided electronically from the physical model to the virtual model. The information of physical characteristics relates to a topology of the node element, and can include information relating to other structural elements of the model. The information of physical characteristics can be provided by a sensor disposed within or connected to the node element.