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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];