Hugging Face's logo

Datasets:
introvoyz042
/
RASPA2

License:
Dataset card Files
xet
 Community
RASPA2 / data /src /constants.c
introvoyz042's picture
introvoyz042
Migrated from GitHub
74e10df verified
Raw History Blame Contribute Delete
13.8 kB
/*************************************************************************************************************
The MIT License
Copyright (C) 2006-2019 David Dubbeldam, Sofia Calero, Thijs Vlugt, Donald E. Ellis, and Randall Q. Snurr.
D.Dubbeldam@uva.nl http://www.uva.nl/profiel/d/u/d.dubbeldam/d.dubbeldam.html
scaldia@upo.es http://www.upo.es/raspa/
t.j.h.vlugt@tudelft.nl http://homepage.tudelft.nl/v9k6y
don-ellis@northwestern.edu http://dvworld.northwestern.edu/
snurr@northwestern.edu http://zeolites.cqe.northwestern.edu/
Permission is hereby granted, free of charge, to any person
obtaining a copy of this software and associated documentation
files (the "Software"), to deal in the Software without
restriction, including without limitation the rights to use,
copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the
Software is furnished to do so, subject to the following
conditions:
The above copyright notice and this permission notice shall be
included in all copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES
OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT
HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY,
WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR
OTHER DEALINGS IN THE SOFTWARE.
**************************************************************************************************************/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#include <math.h>
#include "constants.h"
#include "utils.h"
#include "ewald.h"
int UseReducedUnits;
REAL LENGTH_UNIT;
REAL TIME_UNIT;
REAL MASS_UNIT;
REAL CHARGE_UNIT;
REAL MASS_CONVERSION_FACTOR;
REAL VOLUME_CONVERSION_FACTOR;
REAL DENSITY_CONVERSION_FACTOR;
REAL ENERGY_CONVERSION_FACTOR;
REAL FORCE_CONVERSION_FACTOR;
REAL PRESSURE_CONVERSION_FACTOR;
REAL POSITION_CONVERSION_FACTOR;
REAL TIME_CONVERSION_FACTOR;
REAL DIFFUSION_CONVERSION_FACTOR;
REAL VELOCITY_CONVERSION_FACTOR;
REAL ACCELERATION_CONVERSION_FACTOR;
REAL DIPOLE_MOMENT_CONVERSION_FACTOR;
REAL DEBYE_CONVERSION_FACTOR;
REAL ELECTRIC_POTENTIAL_CONVERSION_FACTOR;
REAL POLARIZABILITY;
REAL ELECTRIC_FIELD_CONVERSION_FACTOR;
REAL K_B;
REAL COULOMBIC_CONVERSION_FACTOR;
REAL DIELECTRIC_CONSTANT_CONVERSION_FACTOR;
REAL ISOTHERMAL_COMPRESSIBILITY_CONVERSION_FACTOR;
REAL HEAT_CAPACITY_CONVERSION_FACTOR;
REAL VOLUMETRIC_EXPANSION_COEFFICIENT_CONVERSION_FACTOR;
REAL FH_CONVERSION_FACTOR;
REAL ENERGY_TO_KELVIN;
// Added by Ambroise de Izarra
//-------------------------------------------------------------------
REAL KJ_PER_MOL_TO_ENERGY;
//-------------------------------------------------------------------
REAL KELVIN_TO_ENERGY;
REAL ENERGY_TO_KJ_PER_MOL;
REAL ENERGY_TO_EV;
REAL ENERGY_TO_KCAL_PER_MOL;
REAL ENERGY_TO_KCAL15_PER_MOL;
REAL KCAL_PER_MOL_TO_ENERGY;
REAL KCAL15_PER_MOL_TO_ENERGY;
REAL TO_WAVENUMBERS;
REAL TO_THZ;
void SetSimulationUnits(void)
{
// mutual consistent basic set of units
if(UseReducedUnits)
{
LENGTH_UNIT=1.0;
TIME_UNIT=1.0;
MASS_UNIT=1.0;
CHARGE_UNIT=1.0;
// derived units and their conversion factors
MASS_CONVERSION_FACTOR=1.0;
VOLUME_CONVERSION_FACTOR=1.0;
DENSITY_CONVERSION_FACTOR=1.0;
ENERGY_CONVERSION_FACTOR=1.0;
FORCE_CONVERSION_FACTOR=1.0;
PRESSURE_CONVERSION_FACTOR=1.0;
POSITION_CONVERSION_FACTOR=1.0;
TIME_CONVERSION_FACTOR=1.0;
DIFFUSION_CONVERSION_FACTOR=1.0;
VELOCITY_CONVERSION_FACTOR=1.0;
ACCELERATION_CONVERSION_FACTOR=1.0;
DIPOLE_MOMENT_CONVERSION_FACTOR=1.0;
DEBYE_CONVERSION_FACTOR=1.0;
ELECTRIC_POTENTIAL_CONVERSION_FACTOR=1.0;
POLARIZABILITY=1.0;
ELECTRIC_FIELD_CONVERSION_FACTOR=1.0;
K_B=1.0;
COULOMBIC_CONVERSION_FACTOR=1.0;
DIELECTRIC_CONSTANT_CONVERSION_FACTOR=1.0;
ISOTHERMAL_COMPRESSIBILITY_CONVERSION_FACTOR=1.0;
HEAT_CAPACITY_CONVERSION_FACTOR=1.0;
VOLUMETRIC_EXPANSION_COEFFICIENT_CONVERSION_FACTOR=1.0;
FH_CONVERSION_FACTOR=1.0;
ENERGY_TO_KELVIN=1.0;
// Added by Ambroise de Izarra
//------------------------------------------------------------------
KJ_PER_MOL_TO_ENERGY=1.0;
//-------------------------------------------------------------------
KELVIN_TO_ENERGY=1.0;
ENERGY_TO_KJ_PER_MOL=1.0;
ENERGY_TO_EV=1.0;
ENERGY_TO_KCAL_PER_MOL=1.0;
ENERGY_TO_KCAL15_PER_MOL=1.0;
KCAL_PER_MOL_TO_ENERGY=1.0;
KCAL15_PER_MOL_TO_ENERGY=1.0;
TO_WAVENUMBERS=1.0;
}
else
{
LENGTH_UNIT=ANGSTROM;
TIME_UNIT=PICO_SECOND;
MASS_UNIT=ATOMIC_MASS_UNIT;
CHARGE_UNIT=ELECTRONIC_CHARGE_UNIT;
// derived units and their conversion factors
MASS_CONVERSION_FACTOR=ATOMIC_MASS_UNIT; // kg
VOLUME_CONVERSION_FACTOR=(CUBE(LENGTH_UNIT)); // m^-3
DENSITY_CONVERSION_FACTOR=(MASS_CONVERSION_FACTOR/VOLUME_CONVERSION_FACTOR); // kg/m^3
ENERGY_CONVERSION_FACTOR=((MASS_UNIT)*SQR(LENGTH_UNIT)/SQR(TIME_UNIT)); // J
FORCE_CONVERSION_FACTOR=(ENERGY_CONVERSION_FACTOR/LENGTH_UNIT); // N (=m/s^2)
PRESSURE_CONVERSION_FACTOR=(MASS_UNIT/(LENGTH_UNIT*SQR(TIME_UNIT))); // Pa(=N/m^2)
POSITION_CONVERSION_FACTOR=(LENGTH_UNIT); // m
TIME_CONVERSION_FACTOR=(TIME_UNIT); // s
DIFFUSION_CONVERSION_FACTOR=(SQR(LENGTH_UNIT)/TIME_UNIT); // m^2/s
VELOCITY_CONVERSION_FACTOR=(LENGTH_UNIT/TIME_UNIT); // m/s
ACCELERATION_CONVERSION_FACTOR=(SQR(LENGTH_UNIT)/TIME_UNIT); // m^2/s
DIPOLE_MOMENT_CONVERSION_FACTOR=(CHARGE_UNIT*LENGTH_UNIT); // C.m
DEBYE_CONVERSION_FACTOR=((CHARGE_UNIT*LENGTH_UNIT)/(DEBYE)); // C.m
ELECTRIC_POTENTIAL_CONVERSION_FACTOR=(ENERGY_CONVERSION_FACTOR/CHARGE_UNIT); // V
POLARIZABILITY=(SQR(CHARGE_UNIT)*SQR(LENGTH_UNIT)/ENERGY_CONVERSION_FACTOR);
ELECTRIC_FIELD_CONVERSION_FACTOR=(ELECTRIC_POTENTIAL_CONVERSION_FACTOR/LENGTH_UNIT); // V
K_B=(BOLTZMANN_CONSTANT/ENERGY_CONVERSION_FACTOR);
COULOMBIC_CONVERSION_FACTOR=(((SQR(CHARGE_UNIT)/(4.0*M_PI*ELECTRIC_CONSTANT*LENGTH_UNIT*ENERGY_CONVERSION_FACTOR)))/(DielectricConstantOfTheMedium));
DIELECTRIC_CONSTANT_CONVERSION_FACTOR=(SQR(TIME_UNIT)*SQR(CHARGE_UNIT)/(ATOMIC_MASS_UNIT*CUBE(LENGTH_UNIT)));
ISOTHERMAL_COMPRESSIBILITY_CONVERSION_FACTOR=(1.0/PRESSURE_CONVERSION_FACTOR);
HEAT_CAPACITY_CONVERSION_FACTOR=(ENERGY_CONVERSION_FACTOR*AVOGADRO_CONSTANT); // J/mol/K
VOLUMETRIC_EXPANSION_COEFFICIENT_CONVERSION_FACTOR=(1.0); // 1/K
FH_CONVERSION_FACTOR=(SQR(PLANCK_CONSTANT/(2.0*M_PI)))/(24.0*ATOMIC_MASS_UNIT*BOLTZMANN_CONSTANT*SQR(LENGTH_UNIT));
// 1 calorie (International Table) = 4.1868 J
// 1 calorie (thermochemical) = 4.184 J
// 1 calorie (15°C) = 4.1855 J
ENERGY_TO_KELVIN=((ENERGY_CONVERSION_FACTOR*AVOGADRO_CONSTANT)/MOLAR_GAS_CONSTANT);
KELVIN_TO_ENERGY=(MOLAR_GAS_CONSTANT/(ENERGY_CONVERSION_FACTOR*AVOGADRO_CONSTANT));
ENERGY_TO_KJ_PER_MOL=((ENERGY_CONVERSION_FACTOR*AVOGADRO_CONSTANT)/1000.0);
// Added by Ambroise de Izarra
//-------------------------------------------------------------------
KJ_PER_MOL_TO_ENERGY=(1000.0/(ENERGY_CONVERSION_FACTOR*AVOGADRO_CONSTANT));
//-------------------------------------------------------------------
ENERGY_TO_EV=(ENERGY_TO_KELVIN/11604.23);
ENERGY_TO_KCAL_PER_MOL=((ENERGY_CONVERSION_FACTOR*AVOGADRO_CONSTANT)/4184.0);
ENERGY_TO_KCAL15_PER_MOL=((ENERGY_CONVERSION_FACTOR*AVOGADRO_CONSTANT)/4185.5);
KCAL_PER_MOL_TO_ENERGY=(4184.0/(ENERGY_CONVERSION_FACTOR*AVOGADRO_CONSTANT));
KCAL15_PER_MOL_TO_ENERGY=(4185.5/(ENERGY_CONVERSION_FACTOR*AVOGADRO_CONSTANT));
TO_WAVENUMBERS=(1.0/(100.0*2.0*M_PI*SPEED_OF_LIGHT*TIME_UNIT));
TO_THZ=(1e-12/(2.0*M_PI*TIME_UNIT));
}
}
static int versionNumber=1;
void WriteRestartConstants(FILE *FilePtr)
{
REAL Check;
fwrite(&versionNumber,sizeof(int),1,FilePtr);
fwrite(&LENGTH_UNIT,sizeof(REAL),1,FilePtr);
fwrite(&TIME_UNIT,sizeof(REAL),1,FilePtr);
fwrite(&MASS_UNIT,sizeof(REAL),1,FilePtr);
fwrite(&CHARGE_UNIT,sizeof(REAL),1,FilePtr);
fwrite(&MASS_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&VOLUME_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&DENSITY_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&ENERGY_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&FORCE_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&PRESSURE_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&POSITION_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&TIME_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&DIFFUSION_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&VELOCITY_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&ACCELERATION_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&DIPOLE_MOMENT_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&DEBYE_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&ELECTRIC_POTENTIAL_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&POLARIZABILITY,sizeof(REAL),1,FilePtr);
fwrite(&ELECTRIC_FIELD_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&K_B,sizeof(REAL),1,FilePtr);
fwrite(&COULOMBIC_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&DIELECTRIC_CONSTANT_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&ISOTHERMAL_COMPRESSIBILITY_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&HEAT_CAPACITY_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&VOLUMETRIC_EXPANSION_COEFFICIENT_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&FH_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fwrite(&ENERGY_TO_KELVIN,sizeof(REAL),1,FilePtr);
// Added by Ambroise de Izarra
//-------------------------------------------------------------------
fwrite(&KJ_PER_MOL_TO_ENERGY,sizeof(REAL),1,FilePtr);
//-------------------------------------------------------------------
fwrite(&KELVIN_TO_ENERGY,sizeof(REAL),1,FilePtr);
fwrite(&ENERGY_TO_KJ_PER_MOL,sizeof(REAL),1,FilePtr);
fwrite(&ENERGY_TO_EV,sizeof(REAL),1,FilePtr);
fwrite(&ENERGY_TO_KCAL_PER_MOL,sizeof(REAL),1,FilePtr);
fwrite(&ENERGY_TO_KCAL15_PER_MOL,sizeof(REAL),1,FilePtr);
fwrite(&KCAL_PER_MOL_TO_ENERGY,sizeof(REAL),1,FilePtr);
fwrite(&KCAL15_PER_MOL_TO_ENERGY,sizeof(REAL),1,FilePtr);
fwrite(&TO_WAVENUMBERS,sizeof(REAL),1,FilePtr);
fwrite(&TO_THZ,sizeof(REAL),1,FilePtr);
Check=123456789.0;
fwrite(&Check,1,sizeof(REAL),FilePtr);
}
void ReadRestartConstants(FILE *FilePtr)
{
REAL Check;
int readversionNumber=0;
fread(&readversionNumber,sizeof(int),1,FilePtr);
if(readversionNumber > versionNumber)
{
fprintf(stderr,"Upgrade to last version of RASPA to read binary restart-file");
exit(-1);
}
fread(&LENGTH_UNIT,sizeof(REAL),1,FilePtr);
fread(&TIME_UNIT,sizeof(REAL),1,FilePtr);
fread(&MASS_UNIT,sizeof(REAL),1,FilePtr);
fread(&CHARGE_UNIT,sizeof(REAL),1,FilePtr);
fread(&MASS_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&VOLUME_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&DENSITY_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&ENERGY_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&FORCE_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&PRESSURE_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&POSITION_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&TIME_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&DIFFUSION_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&VELOCITY_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&ACCELERATION_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&DIPOLE_MOMENT_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&DEBYE_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&ELECTRIC_POTENTIAL_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&POLARIZABILITY,sizeof(REAL),1,FilePtr);
fread(&ELECTRIC_FIELD_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&K_B,sizeof(REAL),1,FilePtr);
fread(&COULOMBIC_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&DIELECTRIC_CONSTANT_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&ISOTHERMAL_COMPRESSIBILITY_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&HEAT_CAPACITY_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&VOLUMETRIC_EXPANSION_COEFFICIENT_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&FH_CONVERSION_FACTOR,sizeof(REAL),1,FilePtr);
fread(&ENERGY_TO_KELVIN,sizeof(REAL),1,FilePtr);
// Added by Ambroise de Izarra
//-------------------------------------------------------------------
fread(&KJ_PER_MOL_TO_ENERGY,sizeof(REAL),1,FilePtr);
//-------------------------------------------------------------------
fread(&KELVIN_TO_ENERGY,sizeof(REAL),1,FilePtr);
fread(&ENERGY_TO_KJ_PER_MOL,sizeof(REAL),1,FilePtr);
fread(&ENERGY_TO_EV,sizeof(REAL),1,FilePtr);
fread(&ENERGY_TO_KCAL_PER_MOL,sizeof(REAL),1,FilePtr);
fread(&ENERGY_TO_KCAL15_PER_MOL,sizeof(REAL),1,FilePtr);
fread(&KCAL_PER_MOL_TO_ENERGY,sizeof(REAL),1,FilePtr);
fread(&KCAL15_PER_MOL_TO_ENERGY,sizeof(REAL),1,FilePtr);
fread(&TO_WAVENUMBERS,sizeof(REAL),1,FilePtr);
fread(&TO_THZ,sizeof(REAL),1,FilePtr);
fread(&Check,1,sizeof(REAL),FilePtr);
if(fabs(Check-123456789.0)>1e-10)
{
fprintf(stderr, "Error in binary restart-file (ReadRestartConstants)\n");
ContinueAfterCrash=FALSE;
}
}