load_pdb.h

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/** \file  load_pdb.h
\brief  Header file for loading pdb files into structures.

Begun at some point in the past by BLFoley and possibly modified at some
point by Mike Tessier.  See also the load_pdb functions.*/

#if !defined(GLYLIB_LOADPDB)
#define GLYLIB_LOADPDB
#include <molecules.h>
#include <structures.h>
#include <mylib.h>

#define LA (int)0
/** \addtogroup PDB
 * @{
 */
assembly* load_pdb(char* file_name);
int howManyMolecules();
assembly* getAssembly();
int findTotalResidue(int start);
int endOfMol(linedef* line);
int isAtom(linedef* line);
int getResInfo(residue* res, int start); /** returns start line for next molecule */
void init_struct();
linetype get_type(char*);
void pdb_def(); /* contains definitions of lines and fields */
// moving this to mylib where the other read error functions are
//void read_neek(const char*,int,int);
void rwm_line(int); /* read in pdb, call to modify, write out pdb */
molecule load_pdb_from_slurp(fileslurp in);
fileslurp isolateInputPDB(fileslurp S);
fileslurp isolateDockedPDB(fileslurp S);
void init_struct_slurp(fileslurp S);
void rwm_line_char(char* curLine, int rwmln);
molecule* getMolecule(void);
void set_assembly_atom_molbonds_from_PDB_CONECT(assembly *asmbl, linedef *ln, const char *file_name, int nlines);
void set_assembly_residue_molbonds_from_PDB_LINK(assembly *asmbl, linedef *ln, const char *file_name, int nlines);

FILE *IN;
linedef line[1];
int WARN,SILENT; /* default is "false" (=1). "true" is 0 */
char froot[200],suf[6],sufc[20];
char ACT; // Flag tells program what to do
int INWC,DATE; /* number of lines in input file, date */
int UNCUT,UNx,UNy,UNz; /* flags for uncutting the box */
int LASTRES,LASTOKX,LASTOKY,LASTOKZ;
float UNCTOL,CRYX,CRYY,CRYZ,LASTX,LASTY,LASTZ;
int DEBUG;
/** @}*/
#endif