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RASPA2

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RASPA2 / data /src /framework_force.h

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/*************************************************************************************************************
 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.
**************************************************************************************************************/

#ifndef FRAMEWORK_FORCE_H
#define FRAMEWORK_FORCE_H

#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include <molecule.h>

void CalculateFrameworkForceAtPosition(POINT pos,int typeA,REAL *UVDW,VECTOR *Force,
                                     REAL *UCoulomb,VECTOR *CoulombForce);
void CalculateFrameworkFullForce(int m);

void CalculateFrameworkBondForce(void);
void CalculateFrameworkUreyBradleyForce(void);
void CalculateFrameworkBendForce(void);
void CalculateFrameworkInversionBendForce(void);
void CalculateFrameworkTorsionForce(void);
void CalculateFrameworkImproperTorsionForce(void);
void CalculateFrameworkBondBondForce(void);
void CalculateFrameworkBondBendForce(void);
void CalculateFrameworkBendBendForce(void);
void CalculateFrameworkBondTorsionForce(void);
void CalculateFrameworkBendTorsionForce(void);

int CalculateFrameworkIntraVDWForce(void);
int CalculateFrameworkIntraReplicaVDWForce(void);
int CalculateFrameworkIntraChargeChargeForce(void);
int CalculateFrameworkIntraReplicaChargeChargeForce(void);
int CalculateFrameworkIntraChargeBondDipoleForce(void);
int CalculateFrameworkIntraBondDipoleBondDipoleForce(void);

void CalculateFrameworkAdsorbateVDWForce(void);
void CalculateFrameworkAdsorbateReplicaVDWForce(void);
void CalculateFrameworkCationVDWForce(void);
void CalculateFrameworkCationReplicaVDWForce(void);

int CalculateFrameworkAdsorbateChargeChargeForce(void);
int CalculateFrameworkAdsorbateReplicaChargeChargeForce(void);
int CalculateFrameworkCationChargeChargeForce(void);
int CalculateFrameworkCationReplicaChargeChargeForce(void);

int CalculateFrameworkAdsorbateChargeBondDipoleForce(void);
int CalculateFrameworkCationChargeBondDipoleForce(void);

int CalculateFrameworkAdsorbateBondDipoleBondDipoleForce(void);
int CalculateFrameworkCationBondDipoleBondDipoleForce(void);

int CalculateFrameworkChargeChargeElectricFieldMC(int New,int excl_ads,int excl_cation);

int CalculateFrameworkAdsorbateElectricFieldFromInducedDipole(void);
int CalculateFrameworkCationElectricFieldFromInducedDipole(void);

int CalculateFrameworkMoleculeElectricFieldFromInducedDipoleMC(int New,int excl_ads,int excl_cation);

int CalculateFrameworkAdsorbateChargeInducedDipoleForce(void);
int CalculateFrameworkAdsorbateInducedDipoleInducedDipoleForce(void);

#endif

	/*************************************************************************************************************
	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.
	**************************************************************************************************************/

	#ifndef FRAMEWORK_FORCE_H
	#define FRAMEWORK_FORCE_H

	#ifdef HAVE_CONFIG_H
	#include <config.h>
	#endif

	#include <molecule.h>

	void CalculateFrameworkForceAtPosition(POINT pos,int typeA,REAL UVDW,VECTOR Force,
	REAL UCoulomb,VECTOR CoulombForce);
	void CalculateFrameworkFullForce(int m);

	void CalculateFrameworkBondForce(void);
	void CalculateFrameworkUreyBradleyForce(void);
	void CalculateFrameworkBendForce(void);
	void CalculateFrameworkInversionBendForce(void);
	void CalculateFrameworkTorsionForce(void);
	void CalculateFrameworkImproperTorsionForce(void);
	void CalculateFrameworkBondBondForce(void);
	void CalculateFrameworkBondBendForce(void);
	void CalculateFrameworkBendBendForce(void);
	void CalculateFrameworkBondTorsionForce(void);
	void CalculateFrameworkBendTorsionForce(void);

	int CalculateFrameworkIntraVDWForce(void);
	int CalculateFrameworkIntraReplicaVDWForce(void);
	int CalculateFrameworkIntraChargeChargeForce(void);
	int CalculateFrameworkIntraReplicaChargeChargeForce(void);
	int CalculateFrameworkIntraChargeBondDipoleForce(void);
	int CalculateFrameworkIntraBondDipoleBondDipoleForce(void);

	void CalculateFrameworkAdsorbateVDWForce(void);
	void CalculateFrameworkAdsorbateReplicaVDWForce(void);
	void CalculateFrameworkCationVDWForce(void);
	void CalculateFrameworkCationReplicaVDWForce(void);

	int CalculateFrameworkAdsorbateChargeChargeForce(void);
	int CalculateFrameworkAdsorbateReplicaChargeChargeForce(void);
	int CalculateFrameworkCationChargeChargeForce(void);
	int CalculateFrameworkCationReplicaChargeChargeForce(void);

	int CalculateFrameworkAdsorbateChargeBondDipoleForce(void);
	int CalculateFrameworkCationChargeBondDipoleForce(void);

	int CalculateFrameworkAdsorbateBondDipoleBondDipoleForce(void);
	int CalculateFrameworkCationBondDipoleBondDipoleForce(void);

	int CalculateFrameworkChargeChargeElectricFieldMC(int New,int excl_ads,int excl_cation);

	int CalculateFrameworkAdsorbateElectricFieldFromInducedDipole(void);
	int CalculateFrameworkCationElectricFieldFromInducedDipole(void);

	int CalculateFrameworkMoleculeElectricFieldFromInducedDipoleMC(int New,int excl_ads,int excl_cation);

	int CalculateFrameworkAdsorbateChargeInducedDipoleForce(void);
	int CalculateFrameworkAdsorbateInducedDipoleInducedDipoleForce(void);

	#endif