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38 #include "visibility.h"
45 /* Abstract type for the atom property database */
46 typedef struct gmx_atomprop *gmx_atomprop_t;
48 enum { epropMass, epropVDW, epropDGsol, epropElectroneg, epropElement,
52 gmx_atomprop_t gmx_atomprop_init(void);
53 /* Initializes and returns the atom properties struct */
56 void gmx_atomprop_destroy(gmx_atomprop_t aps);
57 /* Get rid of memory after use */
59 char *gmx_atomprop_element(gmx_atomprop_t aps,int atomnumber);
61 int gmx_atomprop_atomnumber(gmx_atomprop_t aps,const char *element);
64 gmx_bool gmx_atomprop_query(gmx_atomprop_t aps,
65 int eprop,const char *resnm,const char *atomnm,
67 /* Extract a value from the database. Returns TRUE on succes,
68 * FALSE otherwise. In the latter case, value is a deafult value.
69 * The first time this function is called for this property
70 * the database will be read.