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38 #include "visibility.h"
48 typedef struct gmx_conect_t *gmx_conect;
50 /* THE pdb format (for ATOM/HETATOM lines) */
51 static const char *pdbformat ="%-6s%5u %-4.4s%3.3s %c%4d%c %8.3f%8.3f%8.3f";
52 static const char *pdbformat4="%-6s%5u %-4.4s %3.3s %c%4d%c %8.3f%8.3f%8.3f";
54 /* Enumerated type for pdb records. The other entries are ignored
55 * when reading a pdb file
57 enum { epdbATOM, epdbHETATM, epdbANISOU, epdbCRYST1, epdbCOMPND,
58 epdbMODEL, epdbENDMDL, epdbTER, epdbHEADER, epdbTITLE, epdbREMARK,
61 /* Enumerated value for indexing an uij entry (anisotropic temperature factors) */
62 enum { U11, U22, U33, U12, U13, U23 };
65 void set_pdb_wide_format(gmx_bool bSet);
66 /* If bSet, use wider format for occupancy and bfactor */
68 void pdb_use_ter(gmx_bool bSet);
69 /* set read_pdbatoms to read upto 'TER' or 'ENDMDL' (default, bSet=FALSE).
70 This function is fundamentally broken as far as thread-safety is concerned.*/
73 void gmx_write_pdb_box(FILE *out,int ePBC,matrix box);
74 /* write the box in the CRYST1 record,
75 * with ePBC=-1 the pbc is guessed from the box
76 * This function is fundamentally broken as far as thread-safety is concerned.
80 void write_pdbfile_indexed(FILE *out,const char *title,t_atoms *atoms,
81 rvec x[],int ePBC,matrix box,char chain,
82 int model_nr,atom_id nindex,atom_id index[],
83 gmx_conect conect,gmx_bool bTerSepChains);
84 /* REALLY low level */
87 void write_pdbfile(FILE *out,const char *title,t_atoms *atoms,
88 rvec x[],int ePBC,matrix box,char chain,
89 int model_nr,gmx_conect conect,gmx_bool bTerSepChains);
90 /* Low level pdb file writing routine.
92 * ONLY FOR SPECIAL PURPOSES,
94 * USE write_sto_conf WHEN YOU CAN.
96 * override chain-identifiers with chain when chain>0
97 * write ENDMDL when bEndmodel is TRUE.
99 * If the gmx_conect structure is not NULL its content is dumped as CONECT records
100 * which may be useful for visualization purposes.
104 void get_pdb_atomnumber(t_atoms *atoms,gmx_atomprop_t aps);
105 /* Routine to extract atomic numbers from the atom names */
107 int read_pdbfile(FILE *in,char *title,int *model_nr,
108 t_atoms *atoms,rvec x[],int *ePBC,matrix box,
109 gmx_bool bChange,gmx_conect conect);
110 /* Function returns number of atoms found.
111 * ePBC and gmx_conect structure may be NULL.
114 void read_pdb_conf(const char *infile,char *title,
115 t_atoms *atoms,rvec x[],int *ePBC,matrix box,
116 gmx_bool bChange,gmx_conect conect);
117 /* Read a pdb file and extract ATOM and HETATM fields.
118 * Read a box from the CRYST1 line, return 0 box when no CRYST1 is found.
119 * Change atom names according to protein conventions if wanted.
120 * ePBC and gmx_conect structure may be NULL.
123 void get_pdb_coordnum(FILE *in,int *natoms);
124 /* Read a pdb file and count the ATOM and HETATM fields. */
127 gmx_bool is_hydrogen(const char *nm);
128 /* Return whether atom nm is a hydrogen */
131 gmx_bool is_dummymass(const char *nm);
132 /* Return whether atom nm is a dummy mass */
134 /* Routines to handle CONECT records if they have been read in */
135 void gmx_conect_dump(FILE *fp,gmx_conect conect);
137 gmx_bool gmx_conect_exist(gmx_conect conect,int ai,int aj);
138 /* Return TRUE if there is a conection between the atoms */
140 void gmx_conect_add(gmx_conect conect,int ai,int aj);
141 /* Add a connection between ai and aj (numbered from 0 to natom-1) */
144 gmx_conect gmx_conect_generate(t_topology *top);
145 /* Generate a conect structure from a topology */
147 gmx_conect gmx_conect_init(void);
148 /* Initiate data structure */
150 void gmx_conect_done(gmx_conect gc);
157 #endif /* _pdbio_h */