*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2012,2014,2015,2018, by the GROMACS development team, led by
+ * Copyright (c) 2012,2014,2015,2018,2019, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
#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) /* id */
-#define E_CHARGE (1.602176565e-19) /* Coulomb, NIST 2010 CODATA */
-
-#define AMU (1.660538921e-27) /* kg, NIST 2010 CODATA */
-#define BOLTZMANN (1.3806488e-23) /* (J/K, NIST 2010 CODATA */
-#define AVOGADRO (6.02214129e23) /* no unit, NIST 2010 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 (6.62606957e-34) /* J s, NIST 2010 CODATA */
-#define PLANCK (PLANCK1*AVOGADRO/(PICO*KILO)) /* (kJ/mol) ps */
-
-#define EPSILON0_SI (8.854187817e-12) /* F/m, NIST 2010 CODATA */
+#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) /* id */
+#define E_CHARGE (1.602176565e-19) /* Coulomb, NIST 2010 CODATA */
+
+#define AMU (1.660538921e-27) /* kg, NIST 2010 CODATA */
+#define BOLTZMANN (1.3806488e-23) /* (J/K, NIST 2010 CODATA */
+#define AVOGADRO (6.02214129e23) /* no unit, NIST 2010 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 (6.62606957e-34) /* J s, NIST 2010 CODATA */
+#define PLANCK (PLANCK1 * AVOGADRO / (PICO * KILO)) /* (kJ/mol) ps */
+
+#define EPSILON0_SI (8.854187817e-12) /* F/m, NIST 2010 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))
+#define EPSILON0 ((EPSILON0_SI * NANO * KILO) / (E_CHARGE * E_CHARGE * AVOGADRO))
-#define SPEED_OF_LIGHT (2.99792458E05) /* nm/ps, NIST 2010 CODATA */
-#define ATOMICMASS_keV (931494.061) /* Atomic mass in keV, NIST 2010 CODATA */
-#define ELECTRONMASS_keV (510.998928) /* Electron mas in keV, NIST 2010 CODATA */
+#define SPEED_OF_LIGHT (2.99792458E05) /* nm/ps, NIST 2010 CODATA */
+#define ATOMICMASS_keV (931494.061) /* Atomic mass in keV, NIST 2010 CODATA */
+#define ELECTRONMASS_keV (510.998928) /* Electron mas in keV, NIST 2010 CODATA */
-#define RYDBERG (1.0973731568539e-02) /* nm^-1, NIST 2010 CODATA */
+#define RYDBERG (1.0973731568539e-02) /* nm^-1, NIST 2010 CODATA */
-#define ONE_4PI_EPS0 (1.0/(4.0*M_PI*EPSILON0))
-#define FACEL (10.0*ONE_4PI_EPS0)
+#define ONE_4PI_EPS0 (1.0 / (4.0 * M_PI * EPSILON0))
+#define FACEL (10.0 * ONE_4PI_EPS0)
/* 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
*/
-#define BAR_MDUNITS (1e5*NANO*PICO*PICO/AMU)
-#define PRESFAC (1.0/BAR_MDUNITS)
+#define BAR_MDUNITS (1e5 * NANO * PICO * PICO / AMU)
+#define PRESFAC (1.0 / BAR_MDUNITS)
/* DEBYE2ENM should be (1e-21*PICO)/(SPEED_OF_LIGHT*E_CHARGE*NANO*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)
+#define DEBYE2ENM (1e-15 / (SPEED_OF_LIGHT * E_CHARGE))
+#define ENM2DEBYE (1.0 / 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)
+#define FIELDFAC (FARADAY / KILO)
/* to convert AU to MD units: */
-#define HARTREE2KJ ((2.0*RYDBERG*PLANCK*SPEED_OF_LIGHT)/AVOGADRO)
-#define BOHR2NM (0.052917721092) /* nm^-1, NIST 2010 CODATA */
-#define HARTREE_BOHR2MD (HARTREE2KJ*AVOGADRO/BOHR2NM)
+#define HARTREE2KJ ((2.0 * RYDBERG * PLANCK * SPEED_OF_LIGHT) / AVOGADRO)
+#define BOHR2NM (0.052917721092) /* nm^-1, NIST 2010 CODATA */
+#define HARTREE_BOHR2MD (HARTREE2KJ * AVOGADRO / BOHR2NM)
/* The four basic units */
-#define unit_length "nm"
-#define unit_time "ps"
-#define unit_mass "u"
-#define unit_energy "kJ/mol"
+#define unit_length "nm"
+#define unit_time "ps"
+#define unit_mass "u"
+#define unit_energy "kJ/mol"
/* Temperature unit, T in this unit times BOLTZ give energy in unit_energy */
-#define unit_temp_K "K"
+#define unit_temp_K "K"
/* Charge unit, electron charge, involves ONE_4PI_EPS0 */
#define unit_charge_e "e"
#define unit_dipole_D "D"
/* Derived units from basic units only */
-#define unit_vel unit_length "/" unit_time
-#define unit_volume unit_length "^3"
-#define unit_invtime "1/" unit_time
+#define unit_vel unit_length "/" unit_time
+#define unit_volume unit_length "^3"
+#define unit_invtime "1/" unit_time
/* Other derived units */
#define unit_surft_bar unit_pres_bar " " unit_length
/* SI units, conversion from basic units involves NANO, PICO and AMU */
-#define unit_length_SI "m"
-#define unit_time_SI "s"
-#define unit_mass_SI "kg"
+#define unit_length_SI "m"
+#define unit_time_SI "s"
+#define unit_mass_SI "kg"
#define unit_density_SI unit_mass_SI "/" unit_length_SI "^3"
#define unit_invvisc_SI unit_length_SI " " unit_time_SI "/" unit_mass_SI
/* The routines below can be used for converting units from or to GROMACS
internal units. */
-enum {
- eg2cAngstrom, eg2cNm, eg2cBohr, eg2cKcal_Mole,
- eg2cHartree, eg2cHartree_e, eg2cAngstrom3, eg2cCoulomb,
- eg2cDebye, eg2cElectron, eg2cBuckingham, eg2cNR
+enum
+{
+ eg2cAngstrom,
+ eg2cNm,
+ eg2cBohr,
+ eg2cKcal_Mole,
+ eg2cHartree,
+ eg2cHartree_e,
+ eg2cAngstrom3,
+ eg2cCoulomb,
+ eg2cDebye,
+ eg2cElectron,
+ eg2cBuckingham,
+ eg2cNR
};
/* Convert value x to GROMACS units. Energy -> Energy, Length -> Length etc.
extern double gmx2convert(double x, int unit);
/* Convert the string to one of the units supported. Returns -1 if not found. */
-extern int string2unit(char *string);
+extern int string2unit(char* string);
/* Convert the unit to a string. Return NULL when unit is out of range. */
-extern const char *unit2string(int unit);
+extern const char* unit2string(int unit);
#endif
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