FileVMD

class FileVMD
class FileXYZ

The XYZ file format has no formal standard: https://en.wikipedia.org/wiki/XYZ_file_format It is important to remember that FEASST as its own variant.

The first line is the number of sites, n. The second line is of the format [id lx ly lz xy xz yz], where id is a placeholder for order parameters or macrostates, lx is the box length in the x direction, ly is the box length in the y direction, lz is the box length in the z direction, xy is the xy domain tilt (see Domain), xz is the xz domain tilt, and yz is the yz domain tilt. The following n lines are in the format [id x y z], where id is the unique site type and x, y, z are the Cartesian coordinates.

Public Functions

void load(const std::string file_name, Configuration *config) const

Load the xyz file with file_name into the configuration. Note that this function does not read the domain tilts xy, xz and yz. This function also does not read the site types. Thus, particles should be added to the system in the desired order. If no particles in the configuration, use the first particle type.

void write(const std::string file_name, const Configuration &config, const int num_decimal_places = 8) const

Parameters
  • num_decimal_places: Number of decimal places

Write the configuration to file_name in xyz format. If the simulation is 2D, simply writes z as 0.

void set_append(const int append = 0)

By default, do not append.