/*
- *
+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
- *
+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
- *
+ *
* For more info, check our website at http://www.gromacs.org
- *
+ *
* And Hey:
* Gromacs Runs On Most of All Computer Systems
*/
#endif
#endif
-#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 (1.60217733e-19) /* Coulomb */
-
-#define AMU (1.6605402e-27) /* kg */
-#define BOLTZMANN (1.380658e-23) /* (J/K) */
-#define AVOGADRO (6.0221367e23) /* () */
-#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 (6.6262e-34) /* J s */
+#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 (1.60217733e-19) /* Coulomb */
+
+#define AMU (1.6605402e-27) /* kg */
+#define BOLTZMANN (1.380658e-23) /* (J/K) */
+#define AVOGADRO (6.0221367e23) /* () */
+#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 (6.6262e-34) /* J s */
#define PLANCK (6.6262e-34*AVOGADRO/(PICO*KILO)) /* (kJ/mol) ps */
-#define EPSILON0 (5.72765E-4) /* (e^2 / Na (kJ nm))
- == (e^2 mol/(kJ nm)) */
-
-#define SPEED_OF_LIGHT (2.9979245800E05) /* nm/ps */
-#define ATOMICMASS_keV (940000.0) /* Atomic mass in keV */
-#define ELECTRONMASS_keV (512.0) /* Electron mas in keV */
+#define EPSILON0 (5.72765E-4) /* (e^2 / Na (kJ nm))
+ == (e^2 mol/(kJ nm)) */
+
+#define SPEED_OF_LIGHT (2.9979245800E05) /* nm/ps */
+#define ATOMICMASS_keV (940000.0) /* Atomic mass in keV */
+#define ELECTRONMASS_keV (512.0) /* Electron mas in keV */
/* Improved accuracy (PL & EL, 20090421) */
-#define FACEL (332.0636930*CAL2JOULE)/* (10 * (ONE_4PI_EPS0)) */
-#define ONE_4PI_EPS0 (FACEL*0.1) /* 1/(4*pi*e0)*/
-#define PRESFAC (16.6054) /* bar / pressure unity */
-#define ENM2DEBYE 48.0321 /* Convert electron nm *
- * to debye */
+#define FACEL (332.0636930*CAL2JOULE) /* (10 * (ONE_4PI_EPS0)) */
+#define ONE_4PI_EPS0 (FACEL*0.1) /* 1/(4*pi*e0)*/
+#define PRESFAC (16.6054) /* bar / pressure unity */
+#define ENM2DEBYE 48.0321 /* Convert electron nm *
+ * to debye */
#define DEBYE2ENM 0.02081941
/* to convert from a acceleration in (e V)/(amu nm) */
/* FIELDFAC is also Faraday's constant and E_CHARGE/(1e6 AMU) */
#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 };
-
- /* Convert value x to GROMACS units. Energy -> Energy, Length -> Length etc.
- The type of x is deduced from unit,
- which should be taken from the enum above. */
- extern double convert2gmx(double x,int unit);
-
- /* Convert value x from GROMACS units to the desired one.
- The type of return value is deduced from unit, see above */
- 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);
-
- /* Convert the unit to a string. Return NULL when unit is out of range. */
- extern const char *unit2string(int unit);
+/* 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
+};
+
+/* Convert value x to GROMACS units. Energy -> Energy, Length -> Length etc.
+ The type of x is deduced from unit,
+ which should be taken from the enum above. */
+extern double convert2gmx(double x, int unit);
+
+/* Convert value x from GROMACS units to the desired one.
+ The type of return value is deduced from unit, see above */
+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);
+
+/* Convert the unit to a string. Return NULL when unit is out of range. */
+extern const char *unit2string(int unit);
#ifdef __cplusplus
}
#endif
-#endif /* _physics_h */
-
-
+#endif /* _physics_h */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff