Gromacs  2021.1
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mdlib Directory Reference
+ Directory dependency graph for mdlib:

Directories

directory  tests
 

Files

file  boxdeformation.cpp
 Defines the box deformation code.
 
file  boxdeformation.h
 Declares interface to box deformation code.
 
file  broadcaststructs.cpp
 
file  broadcaststructs.h
 Convenience wrappers for broadcasting structs.
 
file  calc_verletbuf.cpp
 
file  calc_verletbuf.h
 
file  calcmu.cpp
 
file  calcmu.h
 
file  calcvir.cpp
 
file  calcvir.h
 
file  checkpointhandler.cpp
 Defines the checkpoint handler class.
 
file  checkpointhandler.h
 Declares the checkpoint handler class.
 
file  compute_io.cpp
 
file  compute_io.h
 
file  constr.cpp
 Defines the high-level constraint code.
 
file  constr.h
 Declares interface to constraint code.
 
file  constraintrange.cpp
 
file  constraintrange.h
 
file  coupling.cpp
 
file  coupling.h
 
file  dispersioncorrection.cpp
 
file  dispersioncorrection.h
 
file  ebin.cpp
 
file  ebin.h
 
file  enerdata_utils.cpp
 
file  enerdata_utils.h
 
file  energydrifttracker.cpp
 Implements functions from the EnergyDriftTracker class.
 
file  energydrifttracker.h
 Declares and defines the EnergyDriftTracker class.
 
file  energyoutput.cpp
 Defines code that writes energy-like quantities.
 
file  energyoutput.h
 Header for the code that writes energy-like quantities.
 
file  expanded.cpp
 
file  expanded.h
 
file  expanded_internal.cpp
 Implements internal functionality for expanded ensemble.
 
file  expanded_internal.h
 Declares internal functionality for expanded ensemble.
 
file  force.cpp
 
file  force.h
 
file  force_flags.h
 
file  forcerec.cpp
 
file  forcerec.h
 
file  forcerec_threading.h
 
file  freeenergyparameters.cpp
 Implements routines in freeenergyparameters.h .
 
file  freeenergyparameters.h
 Handling of free energy parameters.
 
file  gmx_omp_nthreads.cpp
 
file  gmx_omp_nthreads.h
 
file  gpuforcereduction.h
 Declares the GPU Force Reduction.
 
file  gpuforcereduction_impl.cpp
 May be used to implement force reduction interfaces for non-GPU builds.
 
file  groupcoord.cpp
 
file  groupcoord.h
 Assemble atomic positions of a (small) subset of atoms and distribute to all nodes.
 
file  leapfrog_gpu.h
 Declarations for GPU implementation of Leap-Frog.
 
file  leapfrog_gpu_sycl.cpp
 Implements Leap-Frog using SYCL.
 
file  lincs.cpp
 Defines LINCS code.
 
file  lincs.h
 Declares interface to LINCS code.
 
file  makeconstraints.h
 Declares and implements factory function for Constraints.
 
file  md_support.cpp
 
file  md_support.h
 
file  mdatoms.cpp
 
file  mdatoms.h
 
file  mdebin_bar.cpp
 
file  mdebin_bar.h
 
file  mdoutf.cpp
 
file  mdoutf.h
 
file  membed.cpp
 
file  membed.h
 
file  nsgrid.cpp
 
file  nsgrid.h
 
file  perf_est.cpp
 
file  perf_est.h
 
file  rbin.cpp
 
file  rbin.h
 
file  resethandler.cpp
 Defines the reset handler class.
 
file  resethandler.h
 Declares the reset handler class.
 
file  rf_util.cpp
 
file  rf_util.h
 
file  settle.cpp
 Defines SETTLE code.
 
file  settle.h
 Declares interface to SETTLE code.
 
file  shake.cpp
 Defines SHAKE code.
 
file  shake.h
 Declares interface to SHAKE code.
 
file  sighandler.cpp
 
file  sighandler.h
 
file  sim_util.cpp
 
file  simulationsignal.cpp
 This file defines functions for inter- and intra-simulation signalling by mdrun.
 
file  simulationsignal.h
 This file declares functions for inter-rank signalling by mdrun.
 
file  splitter.cpp
 
file  splitter.h
 
file  stat.cpp
 
file  stat.h
 
file  stophandler.cpp
 Defines StopHandler, a helper class and two stop conditions.
 
file  stophandler.h
 Declares StopHandler, a helper class and two stop conditions.
 
file  tgroup.cpp
 
file  tgroup.h
 
file  trajectory_writing.cpp
 
file  trajectory_writing.h
 
file  update.cpp
 
file  update.h
 
file  update_constrain_gpu.h
 Declaration of high-level functions of GPU implementation of update and constrain class.
 
file  update_constrain_gpu_impl.cpp
 Stub for update and constraints class CPU implementation.
 
file  update_constrain_gpu_impl.h
 Declares GPU implementation class for update and constraints.
 
file  updategroups.cpp
 
file  updategroups.h
 Declares the functions for generating update groups.
 
file  updategroupscog.cpp
 
file  updategroupscog.h
 Declares the UpdateGroupsCog class for managing centers of mass of update groups.
 
file  vcm.cpp
 
file  vcm.h
 
file  vsite.cpp
 Implements the VirtualSitesHandler class and vsite standalone functions.
 
file  vsite.h
 Declares the VirtualSitesHandler class and vsite standalone functions.
 
file  wall.cpp
 
file  wall.h
 
file  wholemoleculetransform.cpp
 
file  wholemoleculetransform.h
 Declares the WholeMolecules class for generating whole molecules.