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39 #include "gromacs/utility/cstringutil.h"
41 double convert2gmx(double x
, int unit
)
54 return x
*ONE_4PI_EPS0
/BOHR2NM
;
56 return x
*ONE_4PI_EPS0
/BOHR2NM
;
58 return x
*A2NM
*A2NM
*A2NM
;
66 return x
*A2NM
*DEBYE2ENM
;
68 fprintf(stderr
, "Unknown unit %d, not converting.\n", unit
);
73 double gmx2convert(double x
, int unit
)
86 return x
/(ONE_4PI_EPS0
/BOHR2NM
);
88 return x
/(ONE_4PI_EPS0
/BOHR2NM
);
90 return x
/(A2NM
*A2NM
*A2NM
);
98 return x
/(A2NM
*DEBYE2ENM
);
100 fprintf(stderr
, "Unknown unit %d, not converting.\n", unit
);
105 /* This has to have the same order as the enums. */
106 static const char *eg2c_names
[eg2cNR
] = {
107 "Angstrom", "Nm", "Bohr", "Kcal_Mole",
108 "Hartree", "Hartree_e", "Angstrom3", "Coulomb",
109 "Debye", "Electron", "Buckingham"
112 int string2unit(char *string
)
116 for (i
= 0; (i
< eg2cNR
); i
++)
118 if (gmx_strcasecmp(string
, eg2c_names
[i
]) == 0)
126 const char *unit2string(int unit
)
128 if ((unit
>= 0) && (unit
< eg2cNR
))
130 return eg2c_names
[unit
];