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Classes | |
struct | RattleParam |
Functions | |
void | settle1init (BigReal pmO, BigReal pmH, BigReal hhdist, BigReal ohdist, BigReal &mOrmT, BigReal &mHrmT, BigReal &ra, BigReal &rb, BigReal &rc, BigReal &rra) |
initialize cached water properties More... | |
int | settle1 (const Vector *ref, Vector *pos, Vector *vel, BigReal invdt, BigReal mOrmT, BigReal mHrmT, BigReal ra, BigReal rb, BigReal rc, BigReal rra) |
optimized settle1 algorithm, reuses water properties as much as possible More... | |
template<int veclen> | |
void | settle1_SIMD (const Vector *ref, Vector *pos, BigReal mOrmT, BigReal mHrmT, BigReal ra, BigReal rb, BigReal rc, BigReal rra) |
template<int veclen> | |
void | rattlePair (const RattleParam *rattleParam, const BigReal *refx, const BigReal *refy, const BigReal *refz, BigReal *posx, BigReal *posy, BigReal *posz, bool &consFailure) |
void | rattleN (const int icnt, const RattleParam *rattleParam, const BigReal *refx, const BigReal *refy, const BigReal *refz, BigReal *posx, BigReal *posy, BigReal *posz, const BigReal tol2, const int maxiter, bool &done, bool &consFailure) |
int | settle2 (BigReal mO, BigReal mH, const Vector *pos, Vector *vel, BigReal dt, Tensor *virial) |
void rattleN | ( | const int | icnt, |
const RattleParam * | rattleParam, | ||
const BigReal * | refx, | ||
const BigReal * | refy, | ||
const BigReal * | refz, | ||
BigReal * | posx, | ||
BigReal * | posy, | ||
BigReal * | posz, | ||
const BigReal | tol2, | ||
const int | maxiter, | ||
bool & | done, | ||
bool & | consFailure | ||
) |
Definition at line 591 of file Settle.C.
References RattleParam::dsq, RattleParam::ia, RattleParam::ib, RattleParam::rma, and RattleParam::rmb.
Referenced by HomePatch::rattle1().
void rattlePair | ( | const RattleParam * | rattleParam, |
const BigReal * | refx, | ||
const BigReal * | refy, | ||
const BigReal * | refz, | ||
BigReal * | posx, | ||
BigReal * | posy, | ||
BigReal * | posz, | ||
bool & | consFailure | ||
) |
Definition at line 546 of file Settle.C.
References RattleParam::dsq, RattleParam::ia, RattleParam::ib, RattleParam::rma, and RattleParam::rmb.
int settle1 | ( | const Vector * | ref, |
Vector * | pos, | ||
Vector * | vel, | ||
BigReal | invdt, | ||
BigReal | mOrmT, | ||
BigReal | mHrmT, | ||
BigReal | ra, | ||
BigReal | rb, | ||
BigReal | rc, | ||
BigReal | rra | ||
) |
optimized settle1 algorithm, reuses water properties as much as possible
Definition at line 55 of file Settle.C.
References cross(), Vector::unit(), Vector::x, x, Vector::y, and Vector::z.
Referenced by HomePatch::rattle1old().
void settle1_SIMD | ( | const Vector * | ref, |
Vector * | pos, | ||
BigReal | mOrmT, | ||
BigReal | mHrmT, | ||
BigReal | ra, | ||
BigReal | rb, | ||
BigReal | rc, | ||
BigReal | rra | ||
) |
void settle1init | ( | BigReal | pmO, |
BigReal | pmH, | ||
BigReal | hhdist, | ||
BigReal | ohdist, | ||
BigReal & | mOrmT, | ||
BigReal & | mHrmT, | ||
BigReal & | ra, | ||
BigReal & | rb, | ||
BigReal & | rc, | ||
BigReal & | rra | ||
) |
initialize cached water properties
Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.
Definition at line 40 of file Settle.C.
Referenced by HomePatch::buildRattleList(), and HomePatch::rattle1old().
int settle2 | ( | BigReal | mO, |
BigReal | mH, | ||
const Vector * | pos, | ||
Vector * | vel, | ||
BigReal | dt, | ||
Tensor * | virial | ||
) |
Definition at line 705 of file Settle.C.
References settlev().
Referenced by HomePatch::minimize_rattle2(), and HomePatch::rattle2().