Gromacs
2020.1
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Classes | |
struct | OutputQuantities |
Output from bonded kernels. More... | |
struct | iListInput |
Input structure for listed forces tests. More... | |
Functions | |
void | checkOutput (test::TestReferenceChecker *checker, const OutputQuantities &output) |
Utility to check the output from bonded tests. More... | |
std::ostream & | operator<< (std::ostream &out, const iListInput &input) |
Prints the interaction and parameters to a stream. | |
void | fillIatoms (int ftype, std::vector< t_iatom > *iatoms) |
Utility to fill iatoms struct. More... | |
Variables | |
constexpr int | c_numAtoms = 4 |
Number of atoms used in these tests. | |
std::vector< iListInput > | c_InputBonds |
Function types for testing bonds. Add new terms at the end. More... | |
const real | cQuarticAngles [5] = { 1.1, 2.3, 4.6, 7.8, 9.2 } |
Constants for Quartic Angles. | |
std::vector< iListInput > | c_InputAngles |
Function types for testing angles. Add new terms at the end. More... | |
const real | rbcA [NR_RBDIHS] = { -5.35, 13.6, 8.4, -16.7, 0.3, 12.4 } |
Constants for Ryckaert-Bellemans A. | |
const real | rbcB [NR_RBDIHS] = { -6.35, 12.6, 8.1, -10.7, 0.9, 15.4 } |
Constants for Ryckaert-Bellemans B. | |
const real | rbc [NR_RBDIHS] = { -7.35, 13.6, 8.4, -16.7, 1.3, 12.4 } |
Constants for Ryckaert-Bellemans without FEP. | |
std::vector< iListInput > | c_InputDihs |
Function types for testing dihedrals. Add new terms at the end. More... | |
std::vector< iListInput > | c_InputPols |
Function types for testing polarization. Add new terms at the end. More... | |
std::vector< iListInput > | c_InputRestraints |
Function types for testing polarization. Add new terms at the end. More... | |
std::vector< std::vector < gmx::RVec > > | c_coordinatesForTests |
Coordinates for testing. More... | |
std::vector< int > | c_pbcForTests = { epbcNONE, epbcXY, epbcXYZ } |
PBC values for testing. | |
void gmx::anonymous_namespace{bonded.cpp}::checkOutput | ( | test::TestReferenceChecker * | checker, |
const OutputQuantities & | output | ||
) |
Utility to check the output from bonded tests.
[in] | checker | Reference checker |
[in] | output | The output from the test to check |
void gmx::anonymous_namespace{bonded.cpp}::fillIatoms | ( | int | ftype, |
std::vector< t_iatom > * | iatoms | ||
) |
Utility to fill iatoms struct.
[in] | ftype | Function type |
[out] | iatoms | Pointer to iatoms struct |
std::vector<std::vector<gmx::RVec> > gmx::anonymous_namespace{bonded.cpp}::c_coordinatesForTests |
Coordinates for testing.
std::vector<iListInput> gmx::anonymous_namespace{bonded.cpp}::c_InputAngles |
Function types for testing angles. Add new terms at the end.
std::vector<iListInput> gmx::anonymous_namespace{bonded.cpp}::c_InputBonds |
Function types for testing bonds. Add new terms at the end.
std::vector<iListInput> gmx::anonymous_namespace{bonded.cpp}::c_InputDihs |
Function types for testing dihedrals. Add new terms at the end.
std::vector<iListInput> gmx::anonymous_namespace{bonded.cpp}::c_InputPols |
Function types for testing polarization. Add new terms at the end.
std::vector<iListInput> gmx::anonymous_namespace{bonded.cpp}::c_InputRestraints |
Function types for testing polarization. Add new terms at the end.