gmx::anonymous_namespace{nnpotoptions.cpp} Namespace Reference

Functions
std::string	moduleName ()
	Helper function to make a std::string containing the module name.

Variables
const std::string	c_activeTag_ = "active"
	Following Tags denotes names of parameters from .mdp file. More...
const std::string	c_modelFileNameTag_ = "modelfile"
const std::string	c_inputGroupTag_ = "input-group"
const std::string	c_mmGroupTag_ = "mm-group"
	complement to input_group, needed to write to tpr
const std::string	c_modelInput1Tag_ = "model-input1"
	User defined input to NN model. More...
const std::string	c_modelInput2Tag_ = "model-input2"
const std::string	c_modelInput3Tag_ = "model-input3"
const std::string	c_modelInput4Tag_ = "model-input4"

Variable Documentation

const std::string gmx::anonymous_namespace{nnpotoptions.cpp}::c_activeTag_ = "active"

Following Tags denotes names of parameters from .mdp file.

Note

Changing this strings will break .tpr backwards compability

const std::string gmx::anonymous_namespace{nnpotoptions.cpp}::c_modelInput1Tag_ = "model-input1"

User defined input to NN model.

Possible values:

• "atom-positions" vector of atom positions
• "atom-numbers" vector of atom types
• "box" unit vectors of simulation box
• "pbc" boolean vector indicating periodic boundary conditions