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38 #ifndef GMX_FILEIO_PDBIO_H
39 #define GMX_FILEIO_PDBIO_H
41 #include "../legacyheaders/sysstuff.h"
42 #include "../legacyheaders/typedefs.h"
43 #include "../legacyheaders/symtab.h"
44 #include "../legacyheaders/atomprop.h"
50 typedef struct gmx_conect_t *gmx_conect;
52 /* Enumerated type for pdb records. The other entries are ignored
53 * when reading a pdb file
56 epdbATOM, epdbHETATM, epdbANISOU, epdbCRYST1, epdbCOMPND,
57 epdbMODEL, epdbENDMDL, epdbTER, epdbHEADER, epdbTITLE, epdbREMARK,
61 /* Write a PDB line with an ATOM or HETATM record directly to a file pointer.
63 * Returns the number of characters printed.
66 gmx_fprintf_pdb_atomline(FILE * fp,
67 enum PDB_record record,
69 const char * atom_name,
70 char alternate_location,
71 const char * res_name,
74 char res_insertion_code,
80 const char * element);
82 /* Enumerated value for indexing an uij entry (anisotropic temperature factors) */
84 U11, U22, U33, U12, U13, U23
87 void pdb_use_ter(gmx_bool bSet);
88 /* set read_pdbatoms to read upto 'TER' or 'ENDMDL' (default, bSet=FALSE).
89 This function is fundamentally broken as far as thread-safety is concerned.*/
91 void gmx_write_pdb_box(FILE *out, int ePBC, matrix box);
92 /* write the box in the CRYST1 record,
93 * with ePBC=-1 the pbc is guessed from the box
94 * This function is fundamentally broken as far as thread-safety is concerned.
97 void write_pdbfile_indexed(FILE *out, const char *title, t_atoms *atoms,
98 rvec x[], int ePBC, matrix box, char chain,
99 int model_nr, atom_id nindex, const atom_id index[],
100 gmx_conect conect, gmx_bool bTerSepChains);
101 /* REALLY low level */
103 void write_pdbfile(FILE *out, const char *title, t_atoms *atoms,
104 rvec x[], int ePBC, matrix box, char chain,
105 int model_nr, gmx_conect conect, gmx_bool bTerSepChains);
106 /* Low level pdb file writing routine.
108 * ONLY FOR SPECIAL PURPOSES,
110 * USE write_sto_conf WHEN YOU CAN.
112 * override chain-identifiers with chain when chain>0
113 * write ENDMDL when bEndmodel is TRUE.
115 * If the gmx_conect structure is not NULL its content is dumped as CONECT records
116 * which may be useful for visualization purposes.
119 void get_pdb_atomnumber(t_atoms *atoms, gmx_atomprop_t aps);
120 /* Routine to extract atomic numbers from the atom names */
122 int read_pdbfile(FILE *in, char *title, int *model_nr,
123 t_atoms *atoms, rvec x[], int *ePBC, matrix box,
124 gmx_bool bChange, gmx_conect conect);
125 /* Function returns number of atoms found.
126 * ePBC and gmx_conect structure may be NULL.
129 void read_pdb_conf(const char *infile, char *title,
130 t_atoms *atoms, rvec x[], int *ePBC, matrix box,
131 gmx_bool bChange, gmx_conect conect);
132 /* Read a pdb file and extract ATOM and HETATM fields.
133 * Read a box from the CRYST1 line, return 0 box when no CRYST1 is found.
134 * Change atom names according to protein conventions if wanted.
135 * ePBC and gmx_conect structure may be NULL.
138 void get_pdb_coordnum(FILE *in, int *natoms);
139 /* Read a pdb file and count the ATOM and HETATM fields. */
141 gmx_bool is_hydrogen(const char *nm);
142 /* Return whether atom nm is a hydrogen */
144 gmx_bool is_dummymass(const char *nm);
145 /* Return whether atom nm is a dummy mass */
147 /* Routines to handle CONECT records if they have been read in */
148 void gmx_conect_dump(FILE *fp, gmx_conect conect);
150 gmx_bool gmx_conect_exist(gmx_conect conect, int ai, int aj);
151 /* Return TRUE if there is a conection between the atoms */
153 void gmx_conect_add(gmx_conect conect, int ai, int aj);
154 /* Add a connection between ai and aj (numbered from 0 to natom-1) */
156 gmx_conect gmx_conect_generate(t_topology *top);
157 /* Generate a conect structure from a topology */
159 gmx_conect gmx_conect_init(void);
160 /* Initiate data structure */
162 void gmx_conect_done(gmx_conect gc);
169 #endif /* GMX_FILEIO_PDBIO_H */