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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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|
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#ifndef IO_BASS_INTERFACE_H |
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#define IO_BASS_INTERFACE_H |
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|
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|
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|
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typedef enum { MOLECULE, ATOM, BOND, BEND, TORSION, COMPONENT, |
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POSITION, ASSIGNMENT, MEMBERS, CONSTRAINT, ORIENTATION, |
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ZCONSTRAINT, RIGIDBODY, CUTOFFGROUP, BLOCK_END } event_enum; |
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|
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|
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typedef struct{ |
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double x; |
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double y; |
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double z; |
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} position_event; |
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|
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typedef struct{ |
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double phi; |
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double theta; |
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double psi; |
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} orientation_event; |
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|
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typedef enum { STRING, INT, DOUBLE } interface_assign_type; |
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|
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typedef struct{ |
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interface_assign_type asmt_type; |
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char lhs[80]; |
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union{ |
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int ival; |
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double dval; |
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char sval[120]; |
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}rhs; |
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} assignment_event; |
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|
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typedef struct{ |
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int nMembers; |
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int *memberList; |
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} members_event; |
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|
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typedef struct{ |
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event_enum event_type; |
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char* err_msg; |
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|
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union{ |
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int blk_index; // block index |
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position_event pos; |
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orientation_event ornt; // use the same structure for orientation |
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assignment_event asmt; |
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members_event mbrs; |
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double cnstr; // the constraint value |
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} evt; |
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} event; |
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|
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#ifdef __cplusplus |
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extern "C" { |
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#endif |
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|
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int event_handler( event* the_event ); |
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|
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#ifdef __cplusplus |
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} |
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#endif |
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|
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|
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#endif // ifndef __BASS_INTERFACE_H__ |