File size: 4,049 Bytes
74e10df | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 | /*************************************************************************************************************
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
|