Documentation¶
Classes¶
LammpsIO.NetCDFIO() |
Input and output of LAMMPS trajectories in NetCDF (AMBER). |
LammpsIO.DumpIO() |
Input and output LAMMPS trajectories in dump (lammpstrj) format. |
NetCDFIO Methods¶
LammpsIO.NetCDFIO.OpenO(nc_file_name) |
Opens NetCDF file for output. |
LammpsIO.NetCDFIO.Sett(f, t) |
Sets timestep t of frame f |
LammpsIO.NetCDFIO.SetBB(f, bb_t) |
Sets box boundaries of frame f. |
LammpsIO.NetCDFIO.SetPos(f, pos_t) |
Sets particle positions (coordinates) at frame f |
LammpsIO.NetCDFIO.SetDataCol(f, label, …) |
Sets a data column at frame f |
LammpsIO.NetCDFIO.CloseO() |
Closes output NetCDF file |
LammpsIO.NetCDFIO.OpenI(nc_file_name) |
Opens NetCDF file for input. |
LammpsIO.NetCDFIO.NumDims() |
Outputs number of dimensions of current simulation being read. |
LammpsIO.NetCDFIO.NumFrames() |
Outputs number of frames of current simulation being read. |
LammpsIO.NetCDFIO.NumParts() |
Outputs number of particles of current simulation being read. |
LammpsIO.NetCDFIO.Gett(f) |
Gets timestep t of frame f |
LammpsIO.NetCDFIO.GetBB(f) |
Gets box boundaries (BB) of frame f. |
LammpsIO.NetCDFIO.GetPos(f) |
Gets particle positions (coordinates) at frame f |
LammpsIO.NetCDFIO.GetDataCol(f, label) |
Sets a data column at frame f |
LammpsIO.NetCDFIO.CloseI() |
Closes input NetCDF file |
DumpIO Methods¶
LammpsIO.DumpIO.OpenO(dump_file_name) |
Opens dump file for output. |
LammpsIO.DumpIO.Sett(t) |
Sets timestep t of current frame |
LammpsIO.DumpIO.SetBB(bb_t) |
Sets box boundaries (BB) of current frame |
LammpsIO.DumpIO.SetPos(pos_t) |
Sets particle positions of current frame |
LammpsIO.DumpIO.SetDataCol(label, data_col_t) |
Sets particle positions of current frame |
LammpsIO.DumpIO.WriteNextFrame() |
Writes the next frame to the dump file. |
LammpsIO.DumpIO.CloseO() |
Closes output file for dump |
LammpsIO.DumpIO.OpenI(dump_file_name) |
Opens lammpstrj file for input |
LammpsIO.DumpIO.LoadNextFrame() |
Loads next frame in the dump (lammpstrj) file. |
LammpsIO.DumpIO.SortByID() |
Sorts particles of all arrays by their id |
LammpsIO.DumpIO.NumDims() |
Outputs number of dimensions of current simulation being read. |
LammpsIO.DumpIO.NumFrames() |
Outputs number of frames of current simulation being read. |
LammpsIO.DumpIO.NumPartsCurrentf() |
Outputs number of particles in current frame. |
LammpsIO.DumpIO.Gett() |
Gets timestep t of current frame. |
LammpsIO.DumpIO.GetBB() |
Gets box boundary (BB) of current frame. |
LammpsIO.DumpIO.GetPos() |
Gets particle positions (coordinates) of current frame |
LammpsIO.DumpIO.GetDataCol(label) |
Gets data column of current frame |
LammpsIO.DumpIO.CloseI() |
Closes input (reading) dump file. |