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#include "gmxpre.h"
#include "gromacs/listed_forces/bonded.h"
#include <cmath>
#include <memory>
#include <unordered_map>
#include <gtest/gtest.h>
#include "gromacs/listed_forces/listed_forces.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/pbcutil/ishift.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/topology/idef.h"
#include "gromacs/utility/strconvert.h"
#include "gromacs/utility/stringstream.h"
#include "gromacs/utility/textwriter.h"
#include "testutils/refdata.h"
#include "testutils/testasserts.h"
+ Include dependency graph for bonded.cpp:

Description

Implements test of bonded force routines.

Author
David van der Spoel david.nosp@m..van.nosp@m.dersp.nosp@m.oel@.nosp@m.icm.u.nosp@m.u.se

Classes

struct  gmx::anonymous_namespace{bonded.cpp}::OutputQuantities
 Output from bonded kernels. More...
 
struct  gmx::anonymous_namespace{bonded.cpp}::iListInput
 Input structure for listed forces tests. More...
 

Functions

void gmx::anonymous_namespace{bonded.cpp}::checkOutput (test::TestReferenceChecker *checker, const OutputQuantities &output)
 Utility to check the output from bonded tests. More...
 
std::ostream & gmx::anonymous_namespace{bonded.cpp}::operator<< (std::ostream &out, const iListInput &input)
 Prints the interaction and parameters to a stream.
 
void gmx::anonymous_namespace{bonded.cpp}::fillIatoms (int ftype, std::vector< t_iatom > *iatoms)
 Utility to fill iatoms struct. More...
 

Variables

constexpr int gmx::anonymous_namespace{bonded.cpp}::c_numAtoms = 4
 Number of atoms used in these tests.
 
std::vector< iListInput > gmx::anonymous_namespace{bonded.cpp}::c_InputBonds
 Function types for testing bonds. Add new terms at the end. More...
 
const real gmx::anonymous_namespace{bonded.cpp}::cQuarticAngles [5] = { 1.1, 2.3, 4.6, 7.8, 9.2 }
 Constants for Quartic Angles.
 
std::vector< iListInput > gmx::anonymous_namespace{bonded.cpp}::c_InputAngles
 Function types for testing angles. Add new terms at the end. More...
 
const real gmx::anonymous_namespace{bonded.cpp}::rbcA [NR_RBDIHS] = { -5.35, 13.6, 8.4, -16.7, 0.3, 12.4 }
 Constants for Ryckaert-Bellemans A.
 
const real gmx::anonymous_namespace{bonded.cpp}::rbcB [NR_RBDIHS] = { -6.35, 12.6, 8.1, -10.7, 0.9, 15.4 }
 Constants for Ryckaert-Bellemans B.
 
const real gmx::anonymous_namespace{bonded.cpp}::rbc [NR_RBDIHS] = { -7.35, 13.6, 8.4, -16.7, 1.3, 12.4 }
 Constants for Ryckaert-Bellemans without FEP.
 
std::vector< iListInput > gmx::anonymous_namespace{bonded.cpp}::c_InputDihs
 Function types for testing dihedrals. Add new terms at the end. More...
 
std::vector< iListInput > gmx::anonymous_namespace{bonded.cpp}::c_InputPols
 Function types for testing polarization. Add new terms at the end. More...
 
std::vector< iListInput > gmx::anonymous_namespace{bonded.cpp}::c_InputRestraints
 Function types for testing polarization. Add new terms at the end. More...
 
std::vector< std::vector
< gmx::RVec > > 
gmx::anonymous_namespace{bonded.cpp}::c_coordinatesForTests
 Coordinates for testing. More...
 
std::vector< int > gmx::anonymous_namespace{bonded.cpp}::c_pbcForTests = { epbcNONE, epbcXY, epbcXYZ }
 PBC values for testing.