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FORMAT OF THE FRAGMENT DEFINITION FILE

The fragment definition file lists the QUEST3D test instructions for geometric tests given on the QUESTion line.

Lines of the file correspond exactly to the instruction lines echoed at the start of the JOURNAL file of the QUEST3D run. For questions constructed graphically the fragment file will also contain plot coordinates for the query fragment.

The fragment definition file is used as input to the CSD statistical analysis package and, after minimal editing, can be used as an instruction file for GSTAT.

Ex. The following records constitute the fragment definition file from a QUEST3D run searching for a three-membered ring and a six-membered ring in the same entry (QUEST T2 .AND. T5)

 >> T2 *CONN                                                                     
 AT1 C 2                                            :XY   499   370           
 AT2 C 2                                            :XY   350   630           
 AT3 C 2                                            :XY   650   630           
 BO 1 2 1                                                                     
 BO 2 3 1                                                                     
 BO 1 3 1                                                                     
 GEOM                                                                         
 DEFINE B1 1 2                                                                
 DEFINE B2 2 3                                                                
 DEFINE B3 3 1                                                                
 SETUP X1 1 2 3                                                               
 END                                                                          
 >> T5 *CONN                                                                     
 AT1 C 2                                            :XY   500   201           
 AT2 C 2                                            :XY   240   351           
 AT3 C 2                                            :XY   240   651           
 AT4 C 2                                            :XY   500   801           
 AT5 C 2                                            :XY   760   650           
 AT6 C 2                                            :XY   760   350           
 BO 1 2 1                                                                     
 BO 2 3 1                                                                     
 BO 3 4 1                                                                     
 BO 4 5 1                                                                     
 BO 5 6 1                                                                     
 BO 1 6 1                                                                     
 GEOM                                                                         
 DEFINE T1 1 2 3 4                                                            
 DEFINE T2 2 3 4 5                                                            
 DEFINE T3 3 4 5 6                                                            
 DEFINE T4 4 5 6 1                                                            
 DEFINE T5 5 6 1 2                                                            
 DEFINE T6 6 1 2 3                                                            
 END              


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