internal_force.h

/*************************************************************************************************************
 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/

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 obtaining a copy of this software and associated documentation
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#ifndef INTERNAL_FORCE_H
#define INTERNAL_FORCE_H

REAL ReturnBondDistance(VECTOR posA,VECTOR posB);
REAL ReturnBendAngle(VECTOR posA,VECTOR posB,VECTOR posC);
REAL ReturnDihedralAngle(VECTOR posA,VECTOR posB,VECTOR posC,VECTOR posD);
REAL ReturnInversionBendAngle(VECTOR posA,VECTOR posB,VECTOR posC,VECTOR posD);
REAL ReturnOutOfPlaneDistance(VECTOR posA,VECTOR posB,VECTOR posC,VECTOR posD);


void ReturnWilsonVectorsBond(VECTOR posA,VECTOR posB,VECTOR *wa,VECTOR *wb);

void ReturnWilsonVectorsBend(VECTOR posA,VECTOR posB,VECTOR posC,VECTOR *wa,VECTOR *wb,VECTOR *wc);
void ReturnWilsonVectorsTorsion(VECTOR posA,VECTOR posB,VECTOR posC,VECTOR posD,VECTOR *wa,VECTOR *wb,VECTOR *wc,VECTOR *wd);
void ReturnWilsonVectorsInversionBend(VECTOR posA,VECTOR posB,VECTOR posC,VECTOR posD,VECTOR *wa,VECTOR *wb,VECTOR *wc,VECTOR *wd);

void CalculateAdsorbateBondForce(int m);
void CalculateAdsorbateUreyBradleyForce(int m);
void CalculateAdsorbateBendForce(int m);
void CalculateAdsorbateInversionBendForce(int m);
void CalculateAdsorbateTorsionForce(int m);
void CalculateAdsorbateImproperTorsionForce(int m);
void CalculateAdsorbateBondBondForce(int m);
void CalculateAdsorbateBondBendForce(int m);
void CalculateAdsorbateBendBendForce(int m);
void CalculateAdsorbateBendTorsionForce(int m);
void CalculateAdsorbateBondTorsionForce(int m);
void CalculateAdsorbateIntraVDWForce(int m);
void CalculateAdsorbateIntraChargeChargeForce(int m);
void CalculateAdsorbateIntraChargeBondDipoleForce(int m);
void CalculateAdsorbateIntraBondDipoleBondDipoleForce(int m);

void CalculateCationBondForce(int m);
void CalculateCationUreyBradleyForce(int m);
void CalculateCationBendForce(int m);
void CalculateCationInversionBendForce(int m);
void CalculateCationTorsionForce(int m);
void CalculateCationImproperTorsionForce(int m);
void CalculateCationBondBondForce(int m);
void CalculateCationBondBendForce(int m);
void CalculateCationBendBendForce(int m);
void CalculateCationBendTorsionForce(int m);
void CalculateCationBondTorsionForce(int m);
void CalculateCationIntraVDWForce(int m);
void CalculateCationIntraChargeChargeForce(int m);
void CalculateCationIntraChargeBondDipoleForce(int m);
void CalculateCationIntraBondDipoleBondDipoleForce(int m);

void CalculateHarmonicBondConstraintForce(void);
void CalculateHarmonicAngleConstraintForce(void);
void CalculateHarmonicDihedralConstraintForce(void);

#endif