PrinterXYZ

class PrinterXYZ : public feasst::LoopConfigOneBody

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 has 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. If lz == 0, then the domain is set to two dimensions. 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.

Although FileXYZ writes the domain tilt factors, FileXYZ does not read them.

Arguments

FileXYZ(argtype args = argtype())

args:

• group_index: print the coordinates of this group index only (default: 0).

• group: name of group defined within system (default: “”).

• append: append file output if set to true. Do not append if false (default: “false”).

• euler: if true, print Euler angles (default: “false”).