Gromacs
2024.4
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#include "gmxpre.h"
#include "settle.h"
#include <cassert>
#include <cmath>
#include <cstdio>
#include <algorithm>
#include "gromacs/math/arrayrefwithpadding.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/invertmatrix.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/constr.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/pbcutil/pbc_simd.h"
#include "gromacs/simd/simd.h"
#include "gromacs/simd/simd_math.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/topology/mtop_atomloops.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
Defines SETTLE code.
Functions | |
static void | gmx::initializeProjectionMatrix (const real invmO, const real invmH, const real dOH, const real dHH, matrix inverseCouplingMatrix) |
Initializes a projection matrix. More... | |
SettleParameters | gmx::settleParameters (real mO, real mH, real invmO, real invmH, real dOH, real dHH) |
Computes and returns settle parameters. More... | |
void | gmx::settle_proj (const SettleData &settled, ConstraintVariable econq, int nsettle, const int iatoms[], const t_pbc *pbc,ArrayRef< const RVec > x, ArrayRef< RVec > der, ArrayRef< RVec > derp, int CalcVirAtomEnd, tensor vir_r_m_dder) |
Analytical algorithm to subtract the components of derivatives of coordinates working on settle type constraint. | |
template<typename T , typename TypeBool , int packSize, typename TypePbc , bool bCorrectVelocity, bool bCalcVirial> | |
static void | gmx::settleTemplate (const SettleData &settled, int settleStart, int settleEnd, const TypePbc pbc, const real *x, real *xprime, real invdt, real *gmx_restrict v, tensor vir_r_m_dr, bool *bErrorHasOccurred) |
The actual settle code, templated for real/SimdReal and for optimization. | |
template<typename T , typename TypeBool , int packSize, typename TypePbc > | |
static void | gmx::settleTemplateWrapper (const SettleData &settled, int nthread, int thread, TypePbc pbc, const real x[], real xprime[], real invdt, real *v, bool bCalcVirial, tensor vir_r_m_dr, bool *bErrorHasOccurred) |
Wrapper template function that divides the settles over threads and instantiates the core template with instantiated booleans. | |
void | gmx::csettle (const SettleData &settled,int nthread,int thread,const t_pbc *pbc,ArrayRefWithPadding< const RVec > x,ArrayRefWithPadding< RVec > xprime,real invdt,ArrayRefWithPadding< RVec > v,bool bCalcVirial,tensor vir_r_m_dr,bool *bErrorHasOccurred) |
Constrain coordinates using SETTLE. Can be called on any number of threads. | |