System and method for molecular design and simulation

Abstract

A system and method for molecular design and simulation is disclosed. In one aspect, a system for simulating a molecular structure includes a processor configured to simulate the molecular structure, a head-mounted display (HMD) configured to display the molecular structure, and at least one handheld input device. The input device may be configured to: receive input from a user, the input being indicative of movement of the handheld input device in 6 degrees-of-freedom (DoF), and selectively map, based on additional user input and at least one property of the molecular structure, one of the DoF to one of a plurality of defined techniques for altering the molecular structure. The processor may be configured to modify the molecular structure based on the received input as mapped to the selected defined technique.

1 - 20 . (canceled) 
     
     
         21 . A system for simulating a molecular structure, comprising:
 a processor configured to simulate the molecular structure;   a head-mounted display (HMD) configured to display the molecular structure; and   at least one input device configured to:
 receive input from a user, the input being indicative of movement in 6 degrees-of-freedom (DoF), and 
 selectively map, based on additional user input and at least one property of the molecular structure, one of the DoF of the input to one of a plurality of defined techniques for altering the molecular structure, 
   wherein the processor is configured to modify the molecular structure based on the received input as mapped to the selected defined technique.   
     
     
         22 . The system of  claim 21 , wherein the at least one input device comprises at least one camera configured to detect a position of the user's hands. 
     
     
         23 . The system of  claim 22 , wherein the at least one camera comprises stereo cameras, the at least one input device configured to detect the position of the user's hands using the stereo cameras. 
     
     
         24 . The system of  claim 21 , wherein the at least one input device comprises a device configured to receive voice commands from the user. 
     
     
         25 . The system of  claim 21 , wherein modifying the molecular structure using the selected defined technique comprises applying a transformation matrix to the molecular structure, and wherein mapping the one of the DoF to one of the defined techniques comprises mapping changes in the one of the DoF to one of values of the transformation matrix. 
     
     
         26 . The system of  claim 21 , wherein the processor is further configured to determine that the type of the molecular structure is a crystalline molecular structure, wherein the at least one input device is further configured to map three spatial DoF of the input to three scaling values that define the scale of the molecular structure along three axes. 
     
     
         27 . The system of  claim 26 , wherein the at least one input device is further configured to map at least one rotational DoF of the input device to a Miller plane of the crystalline structure. 
     
     
         28 . The system of  claim 27 , wherein the HMD is further configured to display a resistance value of the crystalline structure in response to the input being indicative of the movement in the at least one rotational DoF. 
     
     
         29 . The system of  claim 21 , wherein the processor is further configured to determine that the type of the molecular structure is a carbon nanotube, wherein the at least one input device is further configured to map only one of the spatial DoF of the input to a scaling value that define the scale of the molecular structure along the length of the carbon nanotube. 
     
     
         30 . The system of  claim 29 , wherein the at least one input device is further configured to map at least one rotational DoF of the input to a value indicative of the chirality of the carbon nanotube. 
     
     
         31 . The system of  claim 30 , wherein the HMD is further configured to display a resistance value of the carbon nanotube based on the at least one rotational DoF of the input. 
     
     
         32 . The system of  claim 21 , wherein the HMD is further configured to display a graph of properties of a plurality of materials selectable by the user, wherein the input device is further configured to receive a selection of one of the materials from a user, and wherein the HMD is further configured to display the molecular structure in response to the selection of the one of the materials. 
     
     
         33 . A system for simulating a molecular structure, comprising:
 a processor configured to simulate a molecular structure; and   at least one input device configured to:
 receive input from a user, the input being indicative of movement in 6 degrees-of-freedom (DoF), and 
 selectively map, based on additional user input and at least one property of the molecular structure, one of the DoF of the input to one of a plurality of defined techniques for altering the molecular structure. 
   
     
     
         34 . The system of  claim 33 , wherein the at least one input device comprises at least one camera configured to detect a position of the user's hands. 
     
     
         35 . The system of  claim 34 , wherein the at least one camera comprises stereo cameras, the at least one input device configured to detect the position of the user's hands using the stereo cameras. 
     
     
         36 . The system of  claim 33 , wherein the at least one input device comprises a device configured to receive voice commands from the user. 
     
     
         37 . The system of  claim 33 , wherein modifying the molecular structure using the selected defined technique comprises applying a transformation matrix to the molecular structure, and wherein mapping the one of the DoF to one of the defined techniques comprises mapping changes in the one of the DoF to one of values of the transformation matrix. 
     
     
         38 . The system of  claim 33 , wherein the processor is further configured to determine that the type of the molecular structure is a crystalline molecular structure, wherein the at least one input device is further configured to map three spatial DoF of the input to three scaling values that define the scale of the molecular structure along three axes. 
     
     
         39 . The system of  claim 38 , wherein the at least one input device is further configured to map at least one rotational DoF of the input to a Miller plane of the crystalline structure. 
     
     
         40 . The system of  claim 39 , wherein the HMD is further configured to display a resistance value of the crystalline structure in response to the input being indicative of the movement in the at least one rotational DoF.