25vector<string> SymFncBaseComp::parameterInfo()
const
43 throw runtime_error(
strpr(
"ERROR: Invalid compact function type "
44 "specification: \"%s\".\n",
58 throw runtime_error(
strpr(
"ERROR: Invalid polynom type: \"%s\".\n",
65#ifndef N2P2_NO_ASYM_POLY
69 throw runtime_error(
"ERROR: Compiled without support for "
70 "asymmetric polynomial symmetry functions "
71 "(-DN2P2_NO_ASYM_POLY).\n");
76 throw runtime_error(
strpr(
"ERROR: Invalid polynom specifier: "
81 else if (
subtype.front() ==
'e')
87 throw runtime_error(
strpr(
"ERROR: Unknown compact SF type: \"%s\".\n",
void setCoreFunction(CoreFunction::Type const type)
Set type.
void setAsymmetric(bool asymmetric)
Set asymmetric property in core function.
Type
List of available function types.
double rl
Lower bound of compact function, .
CompactFunction cr
Compact function for radial part.
bool asymmetric
If asymmetric version of polynomials should be used.
std::string subtype
Subtype string (specifies e.g. polynom type).
void setCompactFunction(std::string subtype)
Set radial compact function.
SymFncBaseComp(std::size_t type, ElementMap const &)
Constructor, initializes type.
Symmetry function base class.
double convLength
Data set normalization length conversion factor.
std::set< std::string > parameters
Set with symmetry function parameter IDs (lookup for printing).
static std::size_t const sfinfoWidth
Width of the SFINFO parameter description field (see parameterInfo()).
virtual std::vector< std::string > parameterInfo() const
Get description with parameter names and values.
string pad(string const &input, size_t num, char fill, bool right)
string strpr(const char *format,...)
String version of printf function.