/usr/include/gromacs/topology/atomprop.h is in libgromacs-dev 5.1.2-1ubuntu1.
This file is owned by root:root, with mode 0o644.
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* This file is part of the GROMACS molecular simulation package.
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#ifndef GMX_TOPOLOGY_ATOMPROP_H
#define GMX_TOPOLOGY_ATOMPROP_H
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
#ifdef __cplusplus
extern "C" {
#endif
/* Abstract type for the atom property database */
typedef struct gmx_atomprop *gmx_atomprop_t;
enum {
epropMass, epropVDW, epropDGsol, epropElectroneg, epropElement,
epropNR
};
gmx_atomprop_t gmx_atomprop_init(void);
/* Initializes and returns the atom properties struct */
void gmx_atomprop_destroy(gmx_atomprop_t aps);
/* Get rid of memory after use */
char *gmx_atomprop_element(gmx_atomprop_t aps, int atomnumber);
int gmx_atomprop_atomnumber(gmx_atomprop_t aps, const char *element);
gmx_bool gmx_atomprop_query(gmx_atomprop_t aps,
int eprop, const char *resnm, const char *atomnm,
real *value);
/* Extract a value from the database. Returns TRUE on succes,
* FALSE otherwise. In the latter case, value is a deafult value.
* The first time this function is called for this property
* the database will be read.
*/
#ifdef __cplusplus
}
#endif
#endif
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