7 #ifndef BALL_SOLVATION_PAIREXPINTERACTIONENERGYPROCESSOR_H 8 #define BALL_SOLVATION_PAIREXPINTERACTIONENERGYPROCESSOR_H 14 #ifndef BALL_DATATYPE_OPTIONS_H 18 #ifndef BALL_KERNEL_ATOM_H 22 #ifndef BALL_MATHS_SURFACE_H 26 #ifndef BALL_ENERGY_ENERGYPROCESSOR_H 30 #ifndef BALL_STRUCTURE_RDFPARAMETER_H 34 #ifndef BALL_SOLVATION_PAIREXPRDFINTEGRATOR_H 38 #ifndef BALL_SOLVATION_SOLVENTDESCRIPTOR_H 98 static const char*
C1;
99 static const char*
C2;
158 static const double C1;
159 static const double C2;
213 virtual void clear();
222 virtual bool finish();
262 void computeClaverieParameters(
Atom::Type solvent_type,
263 Atom::Type solute_type, std::pair<float, float>& parameters);
264 void getExternalSurface_(
265 std::vector< std::pair<Vector3, Surface> >& surface_map,
266 const char* surface_file);
272 #endif // BALL_SOLVATION_PAIREXPINTERACTIONENERGYPROCESSOR_H
static const char * SOLVENT_FILENAME
static const char * SURFACE_TYPE
static const double ALPHA
SolventDescriptor solvent_
static const char * RDF_FILENAME
static const char * SURFACE_FILENAME
static const char * CLAVERIE_FILENAME
static const char * VERBOSITY
static const char * RDF_FILENAME
static const char * ALPHA
static const char * USE_RDF
static const bool USE_RDF
static const char * SURFACE_FILENAME
RDFParameter rdf_parameter_
static const Size VERBOSITY
static const char * CLAVERIE_FILENAME
static const Size SURFACE_TYPE
static const char * SOLVENT_FILENAME
#define BALL_CREATE(name)