#ifndef GMX_MATH_UNITS_H
#define GMX_MATH_UNITS_H
+#include <cmath>
+
/*
* Physical constants to be used in Gromacs.
* No constants (apart from 0, 1 or 2) should
* be anywhere else in the code.
*/
-#include "gromacs/math/utilities.h"
-
-#define ANGSTROM (1e-10) /* Old... */
-#define KILO (1e3) /* Thousand */
-#define NANO (1e-9) /* A Number */
-#define PICO (1e-12) /* A Number */
-#define A2NM (ANGSTROM / NANO) /* NANO */
-#define NM2A (NANO / ANGSTROM) /* 10.0 */
-#define RAD2DEG (180.0 / M_PI) /* Conversion */
-#define DEG2RAD (M_PI / 180.0) /* id */
-#define CAL2JOULE (4.184) /* Exact definition of the calorie */
-#define E_CHARGE (1.602176634e-19) /* Exact definition, Coulomb NIST 2018 CODATA */
-
-#define AMU (1.66053906660e-27) /* kg, NIST 2018 CODATA */
-#define BOLTZMANN (1.380649e-23) /* (J/K, Exact definition, NIST 2018 CODATA */
-#define AVOGADRO (6.02214076e23) /* 1/mol, Exact definition, NIST 2018 CODATA */
-#define RGAS (BOLTZMANN * AVOGADRO) /* (J/(mol K)) */
-#define BOLTZ (RGAS / KILO) /* (kJ/(mol K)) */
-#define FARADAY (E_CHARGE * AVOGADRO) /* (C/mol) */
-#define ELECTRONVOLT (E_CHARGE * AVOGADRO / KILO) /* (kJ/mol) */
-#define PLANCK1 (6.62607015e-34) /* J/Hz, Exact definition, NIST 2018 CODATA */
-#define PLANCK (PLANCK1 * AVOGADRO / (PICO * KILO)) /* (kJ/mol) ps */
-
-#define EPSILON0_SI (8.8541878128e-12) /* F/m, NIST 2018 CODATA */
+namespace gmx
+{
+
+constexpr double c_angstrom = 1e-10;
+constexpr double c_kilo = 1e3;
+constexpr double c_nano = 1e-9;
+constexpr double c_pico = 1e-12;
+constexpr double c_nm2A = c_nano / c_angstrom;
+constexpr double c_rad2Deg = 180.0 / M_PI;
+constexpr double c_deg2Rad = M_PI / 180.0;
+constexpr double c_cal2Joule = 4.184; /* Exact definition of the calorie */
+constexpr double c_electronCharge = 1.602176634e-19; /* Exact definition, Coulomb NIST 2018 CODATA */
+
+constexpr double c_amu = 1.66053906660e-27; /* kg, NIST 2018 CODATA */
+constexpr double c_boltzmann = 1.380649e-23; /* (J/K, Exact definition, NIST 2018 CODATA */
+constexpr double c_avogadro = 6.02214076e23; /* 1/mol, Exact definition, NIST 2018 CODATA */
+constexpr double c_universalGasConstant = c_boltzmann * c_avogadro; /* (J/(mol K)) */
+constexpr double c_boltz = c_universalGasConstant / c_kilo; /* (kJ/(mol K)) */
+constexpr double c_faraday = c_electronCharge * c_avogadro; /* (C/mol) */
+constexpr double c_planck1 = 6.62607015e-34; /* J/Hz, Exact definition, NIST 2018 CODATA */
+constexpr double c_planck = (c_planck1 * c_avogadro / (c_pico * c_kilo)); /* (kJ/mol) ps */
+
+constexpr double c_epsilon0Si = 8.8541878128e-12; /* F/m, NIST 2018 CODATA */
/* Epsilon in our MD units: (e^2 / Na (kJ nm)) == (e^2 mol/(kJ nm)) */
-#define EPSILON0 ((EPSILON0_SI * NANO * KILO) / (E_CHARGE * E_CHARGE * AVOGADRO))
+constexpr double c_epsilon0 =
+ ((c_epsilon0Si * c_nano * c_kilo) / (c_electronCharge * c_electronCharge * c_avogadro));
-#define SPEED_OF_LIGHT (2.99792458e05) /* units of nm/ps, Exact definition, NIST 2018 CODATA */
-#define ATOMICMASS_keV (931494.10242) /* Atomic mass in keV, NIST 2018 CODATA */
-#define ELECTRONMASS_keV (510.99895000) /* Electron mas in keV, NIST 2018 CODATA */
+constexpr double c_speedOfLight =
+ 2.99792458e05; /* units of nm/ps, Exact definition, NIST 2018 CODATA */
-#define RYDBERG (1.0973731568160e-02) /* nm^-1, NIST 2018 CODATA */
+constexpr double c_rydberg = 1.0973731568160e-02; /* nm^-1, NIST 2018 CODATA */
-#define ONE_4PI_EPS0 (1.0 / (4.0 * M_PI * EPSILON0))
-#define FACEL (10.0 * ONE_4PI_EPS0)
+constexpr double c_one4PiEps0 = (1.0 / (4.0 * M_PI * c_epsilon0));
/* Pressure in MD units is:
- * 1 bar = 1e5 Pa = 1e5 kg m^-1 s^-2 = 1e-28 kg nm^-1 ps^-2 = 1e-28 / AMU amu nm^1 ps ^2
+ * 1 bar = 1e5 Pa = 1e5 kg m^-1 s^-2 = 1e-28 kg nm^-1 ps^-2 = 1e-28 / amu amu nm^1 ps ^2
*/
-#define BAR_MDUNITS (1e5 * NANO * PICO * PICO / AMU)
-#define PRESFAC (1.0 / BAR_MDUNITS)
+constexpr double c_barMdunits = (1e5 * c_nano * c_pico * c_pico / c_amu);
+constexpr double c_presfac = 1.0 / c_barMdunits;
-/* DEBYE2ENM should be (1e-21*PICO)/(SPEED_OF_LIGHT*E_CHARGE*NANO*NANO),
+/* c_debye2Enm should be (1e-21*c_pico)/(c_speedOfLight*c_electronCharge*c_nano*c_nano),
* but we need to factor out some of the exponents to avoid single-precision overflows.
*/
-#define DEBYE2ENM (1e-15 / (SPEED_OF_LIGHT * E_CHARGE))
-#define ENM2DEBYE (1.0 / DEBYE2ENM)
+constexpr double c_debye2Enm = (1e-15 / (c_speedOfLight * c_electronCharge));
+constexpr double c_enm2Debye = 1.0 / c_debye2Enm;
/* to convert from a acceleration in (e V)/(amu nm) */
-/* FIELDFAC is also Faraday's constant and E_CHARGE/(1e6 AMU) */
-#define FIELDFAC (FARADAY / KILO)
+/* c_fieldfac is also Faraday's constant and c_electronCharge/(1e6 amu) */
+constexpr double c_fieldfac = c_faraday / c_kilo;
/* to convert AU to MD units: */
-#define HARTREE2KJ ((2.0 * RYDBERG * PLANCK * SPEED_OF_LIGHT) / AVOGADRO)
-#define BOHR2NM (0.0529177210903) /* nm^-1, NIST 2018 CODATA */
-#define HARTREE_BOHR2MD (HARTREE2KJ * AVOGADRO / BOHR2NM)
+constexpr double c_hartree2Kj = ((2.0 * c_rydberg * c_planck * c_speedOfLight) / c_avogadro);
+constexpr double c_bohr2Nm = 0.0529177210903; /* nm^-1, NIST 2018 CODATA */
+constexpr double c_hartreeBohr2Md = (c_hartree2Kj * c_avogadro / c_bohr2Nm);
+} // namespace gmx
/* The four basic units */
#define unit_length "nm"
#define unit_mass "u"
#define unit_energy "kJ/mol"
-/* Temperature unit, T in this unit times BOLTZ give energy in unit_energy */
+/* Temperature unit, T in this unit times c_boltz give energy in unit_energy */
#define unit_temp_K "K"
-/* Charge unit, electron charge, involves ONE_4PI_EPS0 */
+/* Charge unit, electron charge, involves c_one4PiEps0 */
#define unit_charge_e "e"
-/* Pressure unit, pressure in basic units times PRESFAC gives this unit */
+/* Pressure unit, pressure in basic units times c_presfac gives this unit */
#define unit_pres_bar "bar"
-/* Dipole unit, debye, conversion from the unit_charge_e involves ENM2DEBYE */
+/* Dipole unit, debye, conversion from the unit_charge_e involves c_enm2Debye */
#define unit_dipole_D "D"
/* Derived units from basic units only */
/* Other derived units */
#define unit_surft_bar unit_pres_bar " " unit_length
-/* SI units, conversion from basic units involves NANO, PICO and AMU */
+/* SI units, conversion from basic units involves c_nano, c_pico and amu */
#define unit_length_SI "m"
#define unit_time_SI "s"
#define unit_mass_SI "kg"
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