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filter.c
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filter.c
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/*
Copyright (C) 1997-2001 Imperial Cancer Research Technology
author: Gidon Moont
Biomolecular Modelling Laboratory
Imperial Cancer Research Fund
44 Lincoln's Inn Fields
London WC2A 3PX
+44 (0)20 7269 3348
http://www.bmm.icnet.uk/
*/
#include "structures.h"
int main( int argc , char *argv[] ) {
/* index counters */
int i , j , k ;
/* Command line options */
char *input_file_name ;
char *output_file_name ;
float distance ;
char *constraints ;
int number_of_constraints ;
char *constraint[NUMBER_OF_CONSTRAINTS] ;
char *default_distance ;
char *default_constraints ;
char *gf_type ;
char gf_one_letter_code ;
/* File stuff */
char *static_file_name ;
char *mobile_file_name ;
FILE *ftdock_in_file ;
FILE *ftdock_out_file ;
char line_buffer[100] ;
char saved_header_line[SAVED_HEADER_LINES][100] ;
int saved_header_lines ;
/* ftdock.dat file values */
int complex_id , prev_complex_id , new_complex_id , SCscore ;
float RPscore ;
/* Angles stuff */
int z_twist , theta , phi ;
/* Structures */
struct Structure Static_Structure , Mobile_Structure ;
struct Structure Origin_Static_Structure , Origin_Mobile_Structure ;
struct Structure Sparse_Origin_Static_Structure , Sparse_Origin_Mobile_Structure ;
struct Structure Rotated_Sparse_Origin_Mobile_Structure , Translated_and_Rotated_Sparse_Origin_Mobile_Structure ;
int useful ;
char *half_constraint[NUMBER_OF_CONSTRAINTS * 2] ;
char *residue_number_plus_iCode ;
int static_residue , static_atom ;
int mobile_residue , mobile_atom ;
int prox ;
/* Co-ordinates */
int x , y , z ;
/* Grid stuff */
int grid_size ;
float grid_span ;
float one_span ;
/************/
/* Its nice to tell people what going on straight away */
setvbuf( stdout , (char *)NULL , _IONBF , 0 ) ;
printf( "\n 3D-Dock Suite (May 2000)\n" ) ;
printf( " Copyright (C) 1997-2001 Imperial Cancer Research Technology\n" ) ;
printf( " Biomolecular Modelling Laboratory\n" ) ;
printf( " Imperial Cancer Research Fund\n" ) ;
printf( " 44 Lincoln's Inn Fields\n" ) ;
printf( " London WC2A 3PX\n" ) ;
printf( " +44 (0)20 7269 3565\n" ) ;
printf( " http://www.bmm.icnet.uk/\n\n" ) ;
printf( "Starting Filter program\n" ) ;
/************/
/* Memory allocation */
if( ( ( input_file_name = ( char * ) malloc ( 500 * sizeof( char ) ) ) == NULL ) ||
( ( output_file_name = ( char * ) malloc ( 500 * sizeof( char ) ) ) == NULL ) ||
( ( constraints = ( char * ) malloc ( 500 * sizeof( char ) ) ) == NULL ) ||
( ( gf_type = ( char * ) malloc ( 10 * sizeof( char ) ) ) == NULL ) ||
( ( static_file_name = ( char * ) malloc ( 500 * sizeof( char ) ) ) == NULL ) ||
( ( mobile_file_name = ( char * ) malloc ( 500 * sizeof( char ) ) ) == NULL ) ) {
GENERAL_MEMORY_PROBLEM
}
for( i = 0 ; i < NUMBER_OF_CONSTRAINTS ; i ++ ) {
if( ( constraint[i] = ( char * ) malloc ( 50 * sizeof( char ) ) ) == NULL ) {
GENERAL_MEMORY_PROBLEM
}
}
for( i = 0 ; i < NUMBER_OF_CONSTRAINTS * 2 ; i ++ ) {
if( ( half_constraint[i] = ( char * ) malloc ( 50 * sizeof( char ) ) ) == NULL ) {
GENERAL_MEMORY_PROBLEM
}
}
if( ( residue_number_plus_iCode = ( char * ) malloc ( 50 * sizeof( char ) ) ) == NULL ) {
GENERAL_MEMORY_PROBLEM
}
/************/
/* Command Line defaults */
strcpy( input_file_name , "ftdock_rpscored.dat" ) ;
strcpy( output_file_name , "ftdock_filtered.dat" ) ;
distance = 4.5 ;
strcpy( constraints , "" ) ;
default_distance = "(default)" ;
default_constraints = "error" ;
number_of_constraints = 0 ;
strcpy( gf_type , "G_DATA" ) ;
gf_one_letter_code = 'g' ;
/* Command Line parse */
for( i = 1 ; i < argc ; i ++ ) {
if( strcmp( argv[i] , "-in" ) == 0 ) {
i ++ ;
if( ( i == argc ) || ( strncmp( argv[i] , "-" , 1 ) == 0 ) ) {
printf( "Bad command line\n" ) ;
exit( EXIT_FAILURE ) ;
}
strcpy( input_file_name , argv[i] ) ;
} else {
if( strcmp( argv[i] , "-out" ) == 0 ) {
i ++ ;
if( ( i == argc ) || ( strncmp( argv[i] , "-" , 1 ) == 0 ) ) {
printf( "Bad command line\n" ) ;
exit( EXIT_FAILURE ) ;
}
strcpy( output_file_name , argv[i] ) ;
} else {
if( strcmp( argv[i] , "-distance" ) == 0 ) {
i ++ ;
if( ( i == argc ) || ( strncmp( argv[i] , "-" , 1 ) == 0 ) ) {
printf( "Bad command line\n" ) ;
exit( EXIT_FAILURE ) ;
}
sscanf( argv[i] , "%f" , &distance ) ;
default_distance = "(user defined)" ;
} else {
if( strcmp( argv[i] , "-constraints" ) == 0 ) {
i ++ ;
number_of_constraints = -1 ;
if( ( i == argc ) || ( strncmp( argv[i] , "-" , 1 ) == 0 ) ) {
printf( "Bad command line\n" ) ;
exit( EXIT_FAILURE ) ;
}
strcat( constraints , argv[i] ) ;
strcpy( constraint[++number_of_constraints] , argv[i] ) ;
while( ( (i+1) < argc ) && ( strncmp( argv[i+1] , "-" , 1 ) != 0 ) ) {
if( number_of_constraints == ( NUMBER_OF_CONSTRAINTS - 1 ) ) {
printf( "Too many constraints\nDying\n" ) ;
exit( EXIT_FAILURE ) ;
}
i ++ ;
strcat( constraints , " " ) ;
strcat( constraints , argv[i] ) ;
strcat( constraint[++number_of_constraints] , argv[i] ) ;
}
default_constraints = "defined" ;
} else {
if( strcmp( argv[i] , "-fine" ) == 0 ) {
strcpy( gf_type , "F_DATA" ) ;
gf_one_letter_code = 'f' ;
} else {
printf( "Bad command line\n" ) ;
exit( EXIT_FAILURE ) ;
}
}
}
}
}
}
if( strcmp( default_constraints , "error" ) == 0 ) {
printf( "No constraints provided - pointless\nDying\n" ) ;
exit( EXIT_FAILURE ) ;
}
if( strcmp( input_file_name , output_file_name ) == 0 ) {
printf( "Am not happy with input and output files being the same name\nDying\n" ) ;
exit( EXIT_FAILURE ) ;
}
/************/
/* Read data file - headers */
if( ( ftdock_in_file = fopen( input_file_name , "r" ) ) == NULL ) {
printf( "Could not open %s for reading.\nDying\n\n" , input_file_name ) ;
exit( EXIT_FAILURE ) ;
}
saved_header_lines = 0 ;
while( fgets( line_buffer , 99 , ftdock_in_file ) ) {
if( strncmp( line_buffer , "Static molecule" , 15 ) == 0 ) sscanf( line_buffer , "Static molecule :: %s" , static_file_name ) ;
if( strncmp( line_buffer , "Mobile molecule" , 15 ) == 0 ) sscanf( line_buffer , "Mobile molecule :: %s" , mobile_file_name ) ;
if( gf_one_letter_code == 'g' ) {
if( strncmp( line_buffer , "Global grid size" , 16 ) == 0 ) sscanf( line_buffer , "Global grid size :: %d" , &grid_size ) ;
} else {
if( strncmp( line_buffer , "Refinement grid size" , 20 ) == 0 ) sscanf( line_buffer , "Refinement grid size :: %d" , &grid_size ) ;
}
if( strncmp( line_buffer , "Data" , 4 ) == 0 ) break ;
strncpy( saved_header_line[++saved_header_lines] , line_buffer , 99 ) ;
}
/************/
/* Read in Structures from pdb files */
Static_Structure = read_pdb_to_structure( static_file_name ) ;
Mobile_Structure = read_pdb_to_structure( mobile_file_name ) ;
/************/
/* Store new structures centered on Origin */
Origin_Static_Structure = translate_structure_onto_origin( Static_Structure ) ;
Origin_Mobile_Structure = translate_structure_onto_origin( Mobile_Structure ) ;
/* Free some memory */
for( i = 1 ; i <= Static_Structure.length ; i ++ ) {
free( Static_Structure.Residue[i].Atom ) ;
}
free( Static_Structure.Residue ) ;
for( i = 1 ; i <= Mobile_Structure.length ; i ++ ) {
free( Mobile_Structure.Residue[i].Atom ) ;
}
free( Mobile_Structure.Residue ) ;
/************/
/* Calculate Grid stuff */
grid_span = total_span_of_structures( Origin_Static_Structure , Origin_Mobile_Structure ) ;
one_span = grid_span / (float)grid_size ;
/************/
/* Make the structures sparse - no use wasting time with junk */
/* Parse the constraints */
for( i = 0 ; i <= number_of_constraints ; i ++ ) {
strcpy( half_constraint[i+number_of_constraints+1] , strchr( constraint[i] , ':' ) ) ;
half_constraint[i+number_of_constraints+1] ++ ;
strcpy( strchr( constraint[i] , ':' ) , "\0" ) ;
strcpy( half_constraint[i] , constraint[i] ) ;
}
/************/
/* Static Structure */
if( ( Sparse_Origin_Static_Structure.Residue = ( struct Amino_Acid * ) malloc ( ( Origin_Static_Structure.length + 1 ) * sizeof_Amino_Acid ) ) == NULL ) {
GENERAL_MEMORY_PROBLEM
}
strcpy( Sparse_Origin_Static_Structure.ident , "Complex" ) ;
j = 0 ;
for( i = 1 ; i <= Origin_Static_Structure.length ; i ++ ) {
useful = 0 ;
for( k = 0 ; k <= 1 + number_of_constraints * 2 ; k ++ ) {
if( strpbrk( half_constraint[k] , Origin_Static_Structure.Residue[i].chainID ) != NULL ) {
if( strpbrk( half_constraint[k] , "0123456789" ) != NULL ) {
strcpy( residue_number_plus_iCode , strpbrk( half_constraint[k] , "0123456789" ) ) ;
if( strncmp( strpbrk( Origin_Static_Structure.Residue[i].res_seq_plus_iCode , "0123456789" ) , strpbrk( residue_number_plus_iCode , "0123456789" ) , (int)strlen( residue_number_plus_iCode ) ) == 0 ) { useful = 1 ; }
} else {
useful = 1 ;
}
}
}
if( useful != 0 ) {
j ++ ;
if( ( Sparse_Origin_Static_Structure.Residue[j].Atom = ( struct Atom * ) malloc ( ( Origin_Static_Structure.Residue[i].size +1 ) * sizeof_Atom ) ) == NULL ) {
GENERAL_MEMORY_PROBLEM
}
strcpy( Sparse_Origin_Static_Structure.Residue[j].res_name , Origin_Static_Structure.Residue[i].res_name ) ;
strcpy( Sparse_Origin_Static_Structure.Residue[j].chainID , Origin_Static_Structure.Residue[i].chainID ) ;
strcpy( Sparse_Origin_Static_Structure.Residue[j].res_seq_plus_iCode , Origin_Static_Structure.Residue[i].res_seq_plus_iCode ) ;
strcpy( Sparse_Origin_Static_Structure.Residue[j].olc , Origin_Static_Structure.Residue[i].olc ) ;
Sparse_Origin_Static_Structure.Residue[j].nc = Origin_Static_Structure.Residue[i].nc ;
Sparse_Origin_Static_Structure.Residue[j].size = Origin_Static_Structure.Residue[i].size ;
for( k = 1 ; k <= Origin_Static_Structure.Residue[i].size ; k ++ ) {
Sparse_Origin_Static_Structure.Residue[j].Atom[k] = Origin_Static_Structure.Residue[i].Atom[k] ;
}
}
}
Sparse_Origin_Static_Structure.length = j ;
if( ( Sparse_Origin_Static_Structure.Residue = ( struct Amino_Acid * ) realloc ( Sparse_Origin_Static_Structure.Residue , ( Sparse_Origin_Static_Structure.length + 1 ) * sizeof_Amino_Acid ) ) == NULL ) {
GENERAL_MEMORY_PROBLEM
}
/************/
/* Mobile Structure */
if( ( Sparse_Origin_Mobile_Structure.Residue = ( struct Amino_Acid * ) malloc ( ( Origin_Mobile_Structure.length + 1 ) * sizeof_Amino_Acid ) ) == NULL ) {
GENERAL_MEMORY_PROBLEM
}
strcpy( Sparse_Origin_Mobile_Structure.ident , "Complex" ) ;
j = 0 ;
for( i = 1 ; i <= Origin_Mobile_Structure.length ; i ++ ) {
useful = 0 ;
for( k = 0 ; k <= 1 + number_of_constraints * 2 ; k ++ ) {
if( strpbrk( half_constraint[k] , Origin_Mobile_Structure.Residue[i].chainID ) != NULL ) {
if( strpbrk( half_constraint[k] , "0123456789" ) != NULL ) {
strcpy( residue_number_plus_iCode , strpbrk( half_constraint[k] , "0123456789" ) ) ;
if( strncmp( strpbrk( Origin_Mobile_Structure.Residue[i].res_seq_plus_iCode , "0123456789" ) , strpbrk( residue_number_plus_iCode , "0123456789" ) , (int)strlen( residue_number_plus_iCode ) ) == 0 ) { useful = 1 ; }
} else {
useful = 1 ;
}
}
}
if( useful != 0 ) {
j ++ ;
if( ( Sparse_Origin_Mobile_Structure.Residue[j].Atom = ( struct Atom * ) malloc ( ( Origin_Mobile_Structure.Residue[i].size +1 ) * sizeof_Atom ) ) == NULL ) {
GENERAL_MEMORY_PROBLEM
}
strcpy( Sparse_Origin_Mobile_Structure.Residue[j].res_name , Origin_Mobile_Structure.Residue[i].res_name ) ;
strcpy( Sparse_Origin_Mobile_Structure.Residue[j].chainID , Origin_Mobile_Structure.Residue[i].chainID ) ;
strcpy( Sparse_Origin_Mobile_Structure.Residue[j].res_seq_plus_iCode , Origin_Mobile_Structure.Residue[i].res_seq_plus_iCode ) ;
strcpy( Sparse_Origin_Mobile_Structure.Residue[j].olc , Origin_Mobile_Structure.Residue[i].olc ) ;
Sparse_Origin_Mobile_Structure.Residue[j].nc = Origin_Mobile_Structure.Residue[i].nc ;
Sparse_Origin_Mobile_Structure.Residue[j].size = Origin_Mobile_Structure.Residue[i].size ;
for( k = 1 ; k <= Origin_Mobile_Structure.Residue[i].size ; k ++ ) {
Sparse_Origin_Mobile_Structure.Residue[j].Atom[k] = Origin_Mobile_Structure.Residue[i].Atom[k] ;
}
}
}
Sparse_Origin_Mobile_Structure.length = j ;
if( ( Sparse_Origin_Mobile_Structure.Residue = ( struct Amino_Acid * ) realloc ( Sparse_Origin_Mobile_Structure.Residue , ( Sparse_Origin_Mobile_Structure.length + 1 ) * sizeof_Amino_Acid ) ) == NULL ) {
GENERAL_MEMORY_PROBLEM
}
/************/
/* Free some memory */
for( i = 1 ; i <= Origin_Static_Structure.length ; i ++ ) {
free( Origin_Static_Structure.Residue[i].Atom ) ;
}
free( Origin_Static_Structure.Residue ) ;
for( i = 1 ; i <= Origin_Mobile_Structure.length ; i ++ ) {
free( Origin_Mobile_Structure.Residue[i].Atom ) ;
}
free( Origin_Mobile_Structure.Residue ) ;
/************/
/* Main program loop - some initialisations */
printf( "Starting main loop\n" ) ;
/* Open output ftdock.dat */
if( ( ftdock_out_file = fopen( output_file_name , "w" ) ) == NULL ) {
printf( "Could not open %s for writing.\nDying\n\n" , output_file_name ) ;
exit( EXIT_FAILURE ) ;
}
setvbuf( ftdock_out_file , (char *)NULL , _IONBF , 0 ) ;
for( i = 1 ; i <= saved_header_lines ; i ++ ) {
fprintf( ftdock_out_file , saved_header_line[i] ) ;
}
fprintf( ftdock_out_file, "******\n\n" ) ;
fprintf( ftdock_out_file, "Filter\n" ) ;
/* Write out command line options */
fprintf( ftdock_out_file, "\nCommand line controllable values\n" ) ;
fprintf( ftdock_out_file, "Constraints :: %s ( %d )\n" , constraints , number_of_constraints + 1 ) ;
fprintf( ftdock_out_file, "Distance :: %9.2f %s\n" , distance , default_distance ) ;
fprintf( ftdock_out_file, "\nData\n" ) ;
fprintf( ftdock_out_file , "Type ID prvID SCscore RPscore Coordinates Angles\n\n" ) ;
new_complex_id = 0 ;
/************/
/* Main program loop */
/* No buffering at all */
setvbuf( stdout , (char *)NULL , _IONBF , 0 ) ;
printf( "Filtering ( one dot / complex ) " ) ;
while( fgets( line_buffer, 99, ftdock_in_file ) ) {
if( strncmp( line_buffer , gf_type , 6 ) == 0 ) {
sscanf( line_buffer + 1 , "_DATA %d %d %d %f %d %d %d %d %d %d" , &complex_id , &prev_complex_id , &SCscore , &RPscore , &x , &y , &z , &z_twist , &theta , &phi ) ;
printf( "." ) ;
/* Build sparse molecule */
/* Rotate Mobile Structure */
Rotated_Sparse_Origin_Mobile_Structure = rotate_structure( Sparse_Origin_Mobile_Structure , z_twist , theta , phi ) ;
/* Translate Mobile Structure */
Translated_and_Rotated_Sparse_Origin_Mobile_Structure = translate_structure( Rotated_Sparse_Origin_Mobile_Structure , (float)x * one_span , (float)y * one_span , (float)z * one_span ) ;
/* Calculate all atom--atom distances */
prox = 0 ;
for( static_residue = 1 ; static_residue <= Sparse_Origin_Static_Structure.length ; static_residue ++ ) {
for( mobile_residue = 1 ; mobile_residue <= Sparse_Origin_Mobile_Structure.length ; mobile_residue ++ ) {
for( static_atom = 1 ; static_atom <= Sparse_Origin_Static_Structure.Residue[static_residue].size ; static_atom ++ ) {
for( mobile_atom = 1 ; mobile_atom <= Sparse_Origin_Mobile_Structure.Residue[mobile_residue].size ; mobile_atom ++ ) {
if( pythagoras( Sparse_Origin_Static_Structure.Residue[static_residue].Atom[static_atom].coord[1] , Sparse_Origin_Static_Structure.Residue[static_residue].Atom[static_atom].coord[2] , Sparse_Origin_Static_Structure.Residue[static_residue].Atom[static_atom].coord[3] , Translated_and_Rotated_Sparse_Origin_Mobile_Structure.Residue[mobile_residue].Atom[mobile_atom].coord[1] , Translated_and_Rotated_Sparse_Origin_Mobile_Structure.Residue[mobile_residue].Atom[mobile_atom].coord[2] , Translated_and_Rotated_Sparse_Origin_Mobile_Structure.Residue[mobile_residue].Atom[mobile_atom].coord[3] ) < distance ) {
for( k = 0 ; k <= number_of_constraints ; k ++ ) {
useful = 0 ;
if( strpbrk( half_constraint[k] , Sparse_Origin_Static_Structure.Residue[static_residue].chainID ) != NULL ) {
if( strpbrk( half_constraint[k] , "0123456789" ) != NULL ) {
strcpy( residue_number_plus_iCode , strpbrk( half_constraint[k] , "0123456789" ) ) ;
if( strncmp( strpbrk( Sparse_Origin_Static_Structure.Residue[static_residue].res_seq_plus_iCode , "0123456789" ) , strpbrk( residue_number_plus_iCode , "0123456789" ) , (int)strlen( residue_number_plus_iCode ) ) == 0 ) { useful = 1 ; }
} else {
useful = 1 ;
}
}
if( useful == 1 ) {
if( strpbrk( half_constraint[k+number_of_constraints+1] , Translated_and_Rotated_Sparse_Origin_Mobile_Structure.Residue[mobile_residue].chainID ) != NULL ) {
if( strpbrk( half_constraint[k+number_of_constraints+1] , "0123456789" ) != NULL ) {
strcpy( residue_number_plus_iCode , strpbrk( half_constraint[k+number_of_constraints+1] , "0123456789" ) ) ;
if( strncmp( strpbrk( Translated_and_Rotated_Sparse_Origin_Mobile_Structure.Residue[mobile_residue].res_seq_plus_iCode , "0123456789" ) , strpbrk( residue_number_plus_iCode , "0123456789" ) , (int)strlen( residue_number_plus_iCode ) ) == 0 ) { prox = 1 ; }
} else {
prox = 1 ;
}
}
}
}
for( k = 0 ; k <= number_of_constraints ; k ++ ) {
useful = 0 ;
if( strpbrk( half_constraint[k] , Translated_and_Rotated_Sparse_Origin_Mobile_Structure.Residue[mobile_residue].chainID ) != NULL ) {
if( strpbrk( half_constraint[k] , "0123456789" ) != NULL ) {
strcpy( residue_number_plus_iCode , strpbrk( half_constraint[k] , "0123456789" ) ) ;
if( strncmp( strpbrk( Translated_and_Rotated_Sparse_Origin_Mobile_Structure.Residue[mobile_residue].res_seq_plus_iCode , "0123456789" ) , strpbrk( residue_number_plus_iCode , "0123456789" ) , (int)strlen( residue_number_plus_iCode ) ) == 0 ) { useful = 1 ; }
} else {
useful = 1 ;
}
}
if( useful == 1 ) {
if( strpbrk( half_constraint[k+number_of_constraints+1] , Sparse_Origin_Static_Structure.Residue[static_residue].chainID ) != NULL ) {
if( strpbrk( half_constraint[k+number_of_constraints+1] , "0123456789" ) != NULL ) {
strcpy( residue_number_plus_iCode , strpbrk( half_constraint[k+number_of_constraints+1] , "0123456789" ) ) ;
if( strncmp( strpbrk( Sparse_Origin_Static_Structure.Residue[static_residue].res_seq_plus_iCode , "0123456789" ) , strpbrk( residue_number_plus_iCode , "0123456789" ) , (int)strlen( residue_number_plus_iCode ) ) == 0 ) { prox = 1 ; }
} else {
prox = 1 ;
}
}
}
}
}
}
}
}
}
if( prox == 1 ) {
new_complex_id ++ ;
fprintf( ftdock_out_file, "%6s %6d %6d %7d %8.3f %4d %4d %4d %4d%4d%4d\n" , gf_type , new_complex_id , complex_id , SCscore , RPscore , x , y , z , z_twist , theta , phi ) ;
}
/* Free some memory */
for( j = 1 ; j <= Rotated_Sparse_Origin_Mobile_Structure.length ; j ++ ) {
free( Rotated_Sparse_Origin_Mobile_Structure.Residue[j].Atom ) ;
free( Translated_and_Rotated_Sparse_Origin_Mobile_Structure.Residue[j].Atom ) ;
}
free( Rotated_Sparse_Origin_Mobile_Structure.Residue ) ;
free( Translated_and_Rotated_Sparse_Origin_Mobile_Structure.Residue ) ;
}
}
/* Finished main loop */
fclose( ftdock_in_file ) ;
fclose( ftdock_out_file ) ;
printf( "\n\n" ) ;
/************/
/* Free the memory */
for( i = 1 ; i <= Sparse_Origin_Static_Structure.length ; i ++ ) {
free( Sparse_Origin_Static_Structure.Residue[i].Atom ) ;
}
free( Sparse_Origin_Static_Structure.Residue ) ;
for( i = 1 ; i <= Sparse_Origin_Mobile_Structure.length ; i ++ ) {
free( Sparse_Origin_Mobile_Structure.Residue[i].Atom ) ;
}
free( Sparse_Origin_Mobile_Structure.Residue ) ;
/************/
printf( "Finished\n\n" ) ;
return( 0 ) ;
} /* end main */