Searched refs:constraint_distance_squared (Results 1 – 2 of 2) sorted by relevance
| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
| H A D | shake.cpp | 274 ArrayRef<const real> constraint_distance_squared, in cshake() argument
317 const real constraint_distance_squared_ll = constraint_distance_squared[ll]; in cshake()
364 ArrayRef<const real> constraint_distance_squared, in crattle() argument
404 const real constraint_distance_squared_ll = constraint_distance_squared[ll]; in crattle()
465 shaked->constraint_distance_squared.resize(ncon); in vec_shakef()
470 ArrayRef<real> constraint_distance_squared = shaked->constraint_distance_squared; in vec_shakef() local
498 constraint_distance_squared[ll] = gmx::square(constraint_distance); in vec_shakef()
499 distance_squared_tolerance[ll] = 0.5 / (constraint_distance_squared[ll] * tol); in vec_shakef()
505 cshake(iatom, ncon, &nit, maxnit, constraint_distance_squared, prime, pbc, rij, in vec_shakef()
510 crattle(iatom, ncon, &nit, maxnit, constraint_distance_squared, prime, rij, in vec_shakef()
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| H A D | shake.h | 80 std::vector<real> constraint_distance_squared; member
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