10 #ifndef IMPSCORE_FUNCTOR_SOAP_H
11 #define IMPSCORE_FUNCTOR_SOAP_H
13 #include <IMP/score_functor/score_functor_config.h>
17 IMPSCOREFUNCTOR_BEGIN_NAMESPACE
47 Soap(
double threshold = std::numeric_limits<double>::max())
48 :
P(get_soap_type_key(), threshold, get_data_path(
"soap_score.lib")) {}
52 :
P(get_soap_type_key(), threshold, data_file) {}
54 static IntKey get_soap_type_key() {
55 static const IntKey ik(
"dope atom type");
60 IMPSCOREFUNCTOR_END_NAMESPACE
Soap(double threshold, TextInput data_file)
Set up SOAP using an arbitrary potential file.
Score pairs of atoms based on SOAP.
A Score on the distance between a pair of particles.
Soap(double threshold=std::numeric_limits< double >::max())
Set up using the default SOAP-PP potential file.
A Score on the distance between a pair of particles.