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