FileVMDSpherocylinder

class FileVMDSpherocylinder : public feasst::FileVMD 

Print a vmd script to view an xyz file via command “vmd -e file.vmd”

Make a spherocylinder by placing a sphere on each endcap and then connecting them in VMD using the CPK representation.

class FileXYZSpherocylinder

Similar to FileXYZ, except for spherocylinders.

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

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

Arguments

expand_factor: represent spherocylinder as this many spheres (default: 10).
group_index: print the coordinates of this group index only (default: 0).
append: append file output if set to true. Do not append if false (default: “false”).