tfCPotential.h

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/*******************************************************************************
 * This file is part of Tissue Forge.
 * Copyright (c) 2022-2024 T.J. Sego
 * 
 * This program is free software: you can redistribute it and/or modify
 * it under the terms of the GNU Lesser General Public License as published
 * by the Free Software Foundation, either version 3 of the License, or
 * (at your option) any later version.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program.  If not, see <http://www.gnu.org/licenses/>.
 * 
 ******************************************************************************/

 
#ifndef _WRAPS_C_TFCPOTENTIAL_H_
#define _WRAPS_C_TFCPOTENTIAL_H_
 
#include "tf_port_c.h"
 
typedef void (*tfPotentialEval_ByParticleHandleFcn)(
    struct tfPotentialHandle *p, 
    struct tfParticleHandleHandle *part_i, 
    tfFloatP_t *dx, 
    tfFloatP_t r2, 
    tfFloatP_t *e, 
    tfFloatP_t *f
);
typedef void (*tfPotentialEval_ByParticlesHandleFcn)(
    struct tfPotentialHandle *p, 
    struct tfParticleHandleHandle *part_i, 
    struct tfParticleHandleHandle *part_j, 
    tfFloatP_t *dx, 
    tfFloatP_t r2, 
    tfFloatP_t *e, 
    tfFloatP_t *f
);
typedef void (*tfPotentialEval_ByParticles3HandleFcn)(
    struct tfPotentialHandle *p, 
    struct tfParticleHandleHandle *part_i, 
    struct tfParticleHandleHandle *part_j, 
    struct tfParticleHandleHandle *part_k, 
    tfFloatP_t ctheta, 
    tfFloatP_t *e, 
    tfFloatP_t *fi, 
    tfFloatP_t *fk
);
typedef void (*tfPotentialEval_ByParticles4HandleFcn)(
    struct tfPotentialHandle *p, 
    struct tfParticleHandleHandle *part_i, 
    struct tfParticleHandleHandle *part_j, 
    struct tfParticleHandleHandle *part_k, 
    struct tfParticleHandleHandle *part_l, 
    tfFloatP_t cphi, 
    tfFloatP_t *e, 
    tfFloatP_t *fi, 
    tfFloatP_t *fl
);
typedef void (*tfPotentialClearHandleFcn)(struct tfPotentialHandle *p);
 
// Handles
 
struct CAPI_EXPORT tfPotentialFlagsHandle {
    unsigned int POTENTIAL_NONE;
    unsigned int POTENTIAL_LJ126;
    unsigned int POTENTIAL_EWALD;
    unsigned int POTENTIAL_COULOMB;
    unsigned int POTENTIAL_SINGLE;
    unsigned int POTENTIAL_R2;
    unsigned int POTENTIAL_R;
    unsigned int POTENTIAL_ANGLE;
    unsigned int POTENTIAL_HARMONIC;
    unsigned int POTENTIAL_DIHEDRAL;
    unsigned int POTENTIAL_SWITCH;
    unsigned int POTENTIAL_REACTIVE;
    unsigned int POTENTIAL_SCALED;
    unsigned int POTENTIAL_SHIFTED;
    unsigned int POTENTIAL_BOUND;
    unsigned int POTENTIAL_SUM;
    unsigned int POTENTIAL_PERIODIC;
    unsigned int POTENTIAL_COULOMBR;
};
 
struct CAPI_EXPORT tfPotentialKindHandle {
    unsigned int POTENTIAL_KIND_POTENTIAL;
    unsigned int POTENTIAL_KIND_DPD;
    unsigned int POTENTIAL_KIND_BYPARTICLES;
    unsigned int POTENTIAL_KIND_COMBINATION;
};

struct CAPI_EXPORT tfPotentialEval_ByParticleHandle {
    void *tfObj;
};

struct CAPI_EXPORT tfPotentialEval_ByParticlesHandle {
    void *tfObj;
};

struct CAPI_EXPORT tfPotentialEval_ByParticles3Handle {
    void *tfObj;
};

struct CAPI_EXPORT tfPotentialEval_ByParticles4Handle {
    void *tfObj;
};

struct CAPI_EXPORT tfPotentialClearHandle {
    void *tfObj;
};

struct CAPI_EXPORT tfPotentialHandle {
    void *tfObj;
};
 
 

// PotentialFlags //
 

CAPI_FUNC(HRESULT) tfPotentialFlags_init(struct tfPotentialFlagsHandle *handle);
 

// PotentialKind //
 

CAPI_FUNC(HRESULT) tfPotentialKind_init(struct tfPotentialKindHandle *handle);
 

// PotentialEval_ByParticle //
 

CAPI_FUNC(HRESULT) tfPotentialEval_ByParticle_init(struct tfPotentialEval_ByParticleHandle *handle, tfPotentialEval_ByParticleHandleFcn *fcn);

CAPI_FUNC(HRESULT) tfPotentialEval_ByParticle_destroy(struct tfPotentialEval_ByParticleHandle *handle);
 

// PotentialEval_ByParticles //
 

CAPI_FUNC(HRESULT) tfPotentialEval_ByParticles_init(struct tfPotentialEval_ByParticlesHandle *handle, tfPotentialEval_ByParticlesHandleFcn *fcn);

CAPI_FUNC(HRESULT) tfPotentialEval_ByParticles_destroy(struct tfPotentialEval_ByParticlesHandle *handle);
 

// PotentialEval_ByParticles3 //
 

CAPI_FUNC(HRESULT) tfPotentialEval_ByParticles3_init(struct tfPotentialEval_ByParticles3Handle *handle, tfPotentialEval_ByParticles3HandleFcn *fcn);

CAPI_FUNC(HRESULT) tfPotentialEval_ByParticles3_destroy(struct tfPotentialEval_ByParticles3Handle *handle);
 

// PotentialEval_ByParticles4 //
 

CAPI_FUNC(HRESULT) tfPotentialEval_ByParticles4_init(struct tfPotentialEval_ByParticles4Handle *handle, tfPotentialEval_ByParticles4HandleFcn *fcn);

CAPI_FUNC(HRESULT) tfPotentialEval_ByParticles4_destroy(struct tfPotentialEval_ByParticles4Handle *handle);
 

// PotentialClear //
 

CAPI_FUNC(HRESULT) tfPotentialClear_init(struct tfPotentialClearHandle *handle, tfPotentialClearHandleFcn *fcn);

CAPI_FUNC(HRESULT) tfPotentialClear_destroy(struct tfPotentialClearHandle *handle);
 

// Potential //
 

CAPI_FUNC(HRESULT) tfPotential_destroy(struct tfPotentialHandle *handle);

CAPI_FUNC(HRESULT) tfPotential_getName(struct tfPotentialHandle *handle, char **name, unsigned int *numChars);

CAPI_FUNC(HRESULT) tfPotential_setName(struct tfPotentialHandle *handle, const char *name);

CAPI_FUNC(HRESULT) tfPotential_getFlags(struct tfPotentialHandle *handle, unsigned int *flags);

CAPI_FUNC(HRESULT) tfPotential_setFlags(struct tfPotentialHandle *handle, unsigned int flags);

CAPI_FUNC(HRESULT) tfPotential_getKind(struct tfPotentialHandle *handle, unsigned int *kind);

CAPI_FUNC(HRESULT) tfPotential_evalR(struct tfPotentialHandle *handle, tfFloatP_t r, tfFloatP_t *potE);

CAPI_FUNC(HRESULT) tfPotential_evalR0(struct tfPotentialHandle *handle, tfFloatP_t r, tfFloatP_t r0, tfFloatP_t *potE);

CAPI_FUNC(HRESULT) tfPotential_evalPos(struct tfPotentialHandle *handle, tfFloatP_t *pos, tfFloatP_t *potE);

CAPI_FUNC(HRESULT) tfPotential_evalPart(struct tfPotentialHandle *handle, struct tfParticleHandleHandle *partHandle, tfFloatP_t *pos, tfFloatP_t *potE);

CAPI_FUNC(HRESULT) tfPotential_evalParts2(
    struct tfPotentialHandle *handle, 
    struct tfParticleHandleHandle *phi, 
    struct tfParticleHandleHandle *phj, 
    tfFloatP_t *potE
);

CAPI_FUNC(HRESULT) tfPotential_evalParts3(
    struct tfPotentialHandle *handle, 
    struct tfParticleHandleHandle *phi, 
    struct tfParticleHandleHandle *phj, 
    struct tfParticleHandleHandle *phk, 
    tfFloatP_t *potE
);

CAPI_FUNC(HRESULT) tfPotential_evalParts4(
    struct tfPotentialHandle *handle, 
    struct tfParticleHandleHandle *phi, 
    struct tfParticleHandleHandle *phj, 
    struct tfParticleHandleHandle *phk, 
    struct tfParticleHandleHandle *phl, 
    tfFloatP_t *potE
);

CAPI_FUNC(HRESULT) tfPotential_fevalR(struct tfPotentialHandle *handle, tfFloatP_t r, tfFloatP_t *force);

CAPI_FUNC(HRESULT) tfPotential_fevalR0(struct tfPotentialHandle *handle, tfFloatP_t r, tfFloatP_t r0, tfFloatP_t *force);

CAPI_FUNC(HRESULT) tfPotential_fevalPos(struct tfPotentialHandle *handle, tfFloatP_t *pos, tfFloatP_t **force);

CAPI_FUNC(HRESULT) tfPotential_fevalPart(struct tfPotentialHandle *handle, struct tfParticleHandleHandle *partHandle, tfFloatP_t *pos, tfFloatP_t **force);

CAPI_FUNC(HRESULT) tfPotential_fevalParts2(
    struct tfPotentialHandle *handle, 
    struct tfParticleHandleHandle *phi, 
    struct tfParticleHandleHandle *phj, 
    tfFloatP_t **force
);

CAPI_FUNC(HRESULT) tfPotential_fevalParts3(
    struct tfPotentialHandle *handle, 
    struct tfParticleHandleHandle *phi, 
    struct tfParticleHandleHandle *phj, 
    struct tfParticleHandleHandle *phk, 
    tfFloatP_t **forcei, 
    tfFloatP_t **forcek
);

CAPI_FUNC(HRESULT) tfPotential_fevalParts4(
    struct tfPotentialHandle *handle, 
    struct tfParticleHandleHandle *phi, 
    struct tfParticleHandleHandle *phj, 
    struct tfParticleHandleHandle *phk, 
    struct tfParticleHandleHandle *phl, 
    tfFloatP_t **forcei, 
    tfFloatP_t **forcel
);

CAPI_FUNC(HRESULT) tfPotential_getConstituents(struct tfPotentialHandle *handle, struct tfPotentialHandle ***chandles, unsigned int *numPots);

CAPI_FUNC(HRESULT) tfPotential_toString(struct tfPotentialHandle *handle, char **str, unsigned int *numChars);

CAPI_FUNC(HRESULT) tfPotential_fromString(struct tfPotentialHandle *handle, const char *str);

CAPI_FUNC(HRESULT) tfPotential_setClearFcn(struct tfPotentialHandle *handle, struct tfPotentialClearHandle *fcn);

CAPI_FUNC(HRESULT) tfPotential_removeClearFcn(struct tfPotentialHandle *handle);

CAPI_FUNC(HRESULT) tfPotential_hasClearFcn(struct tfPotentialHandle *handle, bool *hasClear);

CAPI_FUNC(HRESULT) tfPotential_getMin(struct tfPotentialHandle *handle, tfFloatP_t *minR);

CAPI_FUNC(HRESULT) tfPotential_getMax(struct tfPotentialHandle *handle, tfFloatP_t *maxR);

CAPI_FUNC(HRESULT) tfPotential_getBound(struct tfPotentialHandle *handle, bool *bound);

CAPI_FUNC(HRESULT) tfPotential_setBound(struct tfPotentialHandle *handle, bool bound);

CAPI_FUNC(HRESULT) tfPotential_getR0(struct tfPotentialHandle *handle, tfFloatP_t *r0);

CAPI_FUNC(HRESULT) tfPotential_setR0(struct tfPotentialHandle *handle, tfFloatP_t r0);

CAPI_FUNC(HRESULT) tfPotential_getRSquare(struct tfPotentialHandle *handle, tfFloatP_t *r2);

CAPI_FUNC(HRESULT) tfPotential_getShifted(struct tfPotentialHandle *handle, bool *shifted);

CAPI_FUNC(HRESULT) tfPotential_getPeriodic(struct tfPotentialHandle *handle, bool *periodic);

CAPI_FUNC(HRESULT) tfPotential_create_lennard_jones_12_6(struct tfPotentialHandle *handle, tfFloatP_t min, tfFloatP_t max, tfFloatP_t A, tfFloatP_t B, tfFloatP_t *tol);

CAPI_FUNC(HRESULT) tfPotential_create_lennard_jones_12_6_coulomb(struct tfPotentialHandle *handle, tfFloatP_t min, tfFloatP_t max, tfFloatP_t A, tfFloatP_t B, tfFloatP_t q, tfFloatP_t *tol);

CAPI_FUNC(HRESULT) tfPotential_create_ewald(struct tfPotentialHandle *handle, tfFloatP_t min, tfFloatP_t max, tfFloatP_t q, tfFloatP_t kappa, tfFloatP_t *tol, unsigned int *periodicOrder);

CAPI_FUNC(HRESULT) tfPotential_create_coulomb(struct tfPotentialHandle *handle, tfFloatP_t q, tfFloatP_t *min, tfFloatP_t *max, tfFloatP_t *tol, unsigned int *periodicOrder);

CAPI_FUNC(HRESULT) tfPotential_create_coulombR(struct tfPotentialHandle *handle, tfFloatP_t q, tfFloatP_t kappa, tfFloatP_t min, tfFloatP_t max, unsigned int* modes);

CAPI_FUNC(HRESULT) tfPotential_create_harmonic(struct tfPotentialHandle *handle, tfFloatP_t k, tfFloatP_t r0, tfFloatP_t *min, tfFloatP_t *max, tfFloatP_t *tol);

CAPI_FUNC(HRESULT) tfPotential_create_linear(struct tfPotentialHandle *handle, tfFloatP_t k, tfFloatP_t *min, tfFloatP_t *max, tfFloatP_t *tol);

CAPI_FUNC(HRESULT) tfPotential_create_harmonic_angle(struct tfPotentialHandle *handle, tfFloatP_t k, tfFloatP_t theta0, tfFloatP_t *min, tfFloatP_t *max, tfFloatP_t *tol);

CAPI_FUNC(HRESULT) tfPotential_create_harmonic_dihedral(struct tfPotentialHandle *handle, tfFloatP_t k, tfFloatP_t delta, tfFloatP_t *min, tfFloatP_t *max, tfFloatP_t *tol);

CAPI_FUNC(HRESULT) tfPotential_create_cosine_dihedral(struct tfPotentialHandle *handle, tfFloatP_t k, int n, tfFloatP_t delta, tfFloatP_t *tol);

CAPI_FUNC(HRESULT) tfPotential_create_well(struct tfPotentialHandle *handle, tfFloatP_t k, tfFloatP_t n, tfFloatP_t r0, tfFloatP_t *min, tfFloatP_t *max, tfFloatP_t *tol);

CAPI_FUNC(HRESULT) tfPotential_create_glj(struct tfPotentialHandle *handle, tfFloatP_t e, tfFloatP_t *m, tfFloatP_t *n, tfFloatP_t *k, tfFloatP_t *r0, tfFloatP_t *min, tfFloatP_t *max, tfFloatP_t *tol, bool *shifted);

CAPI_FUNC(HRESULT) tfPotential_create_morse(struct tfPotentialHandle *handle, tfFloatP_t *d, tfFloatP_t *a, tfFloatP_t *r0, tfFloatP_t *min, tfFloatP_t *max, tfFloatP_t *tol);

CAPI_FUNC(HRESULT) tfPotential_create_overlapping_sphere(struct tfPotentialHandle *handle, tfFloatP_t *mu, tfFloatP_t *kc, tfFloatP_t *kh, tfFloatP_t *r0, tfFloatP_t *min, tfFloatP_t *max, tfFloatP_t *tol);

CAPI_FUNC(HRESULT) tfPotential_create_power(struct tfPotentialHandle *handle, tfFloatP_t *k, tfFloatP_t *r0, tfFloatP_t *alpha, tfFloatP_t *min, tfFloatP_t *max, tfFloatP_t *tol);

CAPI_FUNC(HRESULT) tfPotential_create_dpd(struct tfPotentialHandle *handle, tfFloatP_t *alpha, tfFloatP_t *gamma, tfFloatP_t *sigma, tfFloatP_t *cutoff, bool *shifted);

CAPI_FUNC(HRESULT) tfPotential_create_custom(
    struct tfPotentialHandle *handle, 
    tfFloatP_t min, 
    tfFloatP_t max, 
    tfFloatP_t (*f)(tfFloatP_t), 
    tfFloatP_t (*fp)(tfFloatP_t), 
    tfFloatP_t (*f6p)(tfFloatP_t), 
    tfFloatP_t *tol, 
    unsigned int *flags
);

CAPI_FUNC(HRESULT) tfPotential_create_eval_ByParticle(struct tfPotentialHandle *handle, struct tfPotentialEval_ByParticleHandle *fcn);

CAPI_FUNC(HRESULT) tfPotential_create_eval_ByParticles(struct tfPotentialHandle *handle, struct tfPotentialEval_ByParticlesHandle *fcn);

CAPI_FUNC(HRESULT) tfPotential_create_eval_ByParticles3(struct tfPotentialHandle *handle, struct tfPotentialEval_ByParticles3Handle *fcn);

CAPI_FUNC(HRESULT) tfPotential_create_eval_ByParticles4(struct tfPotentialHandle *handle, struct tfPotentialEval_ByParticles4Handle *fcn);
 

// Module functions //
 

CAPI_FUNC(HRESULT) tfPotential_add(struct tfPotentialHandle *handlei, struct tfPotentialHandle *handlej, struct tfPotentialHandle *handleSum);
 
#endif // _WRAPS_C_TFCPOTENTIAL_H_