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#ifndef __MCL_INTERFACE_H__ |
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#define __MCL_INTERFACE_H__ |
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#ifndef __BASS_INTERFACE_H__ |
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#define __BASS_INTERFACE_H__ |
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typedef enum { MOLECULE, ATOM, BOND, BEND, TORSION, COMPONENT, |
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POSITION, ASSIGNMENT, MEMBER, CONSTRAINT, ORIENTATION, |
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START_INDEX, BLOCK_END } event_enum; |
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POSITION, ASSIGNMENT, MEMBERS, CONSTRAINT, ORIENTATION, |
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ZCONSTRAINT, RIGIDBODY, CUTOFFGROUP, BLOCK_END } event_enum; |
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typedef struct{ |
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double z; |
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} position_event; |
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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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typedef enum { STRING, INT, DOUBLE } interface_assign_type; |
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typedef struct{ |
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} assignment_event; |
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typedef struct{ |
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int a; |
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int b; |
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int c; |
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int d; |
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} member_event; |
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int nMembers; |
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int *memberList; |
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} members_event; |
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typedef struct{ |
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int* array; |
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int n_elements; |
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} start_index_event; |
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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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union{ |
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int blk_index; // block index |
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position_event pos; |
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position_event ornt; // use the same structure for orientation |
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orientation_event ornt; // use the same structure for orientation |
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assignment_event asmt; |
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member_event mbr; |
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members_event mbrs; |
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double cnstr; // the constraint value |
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start_index_event si; |
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} evt; |
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} event; |
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#endif |
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int event_handler( event* the_event ); |
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#ifdef __cplusplus |
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} |
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#endif |
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#endif // ifndef __MCL_INTERFACE_H__ |
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#endif // ifndef __BASS_INTERFACE_H__ |
