1#ifndef BALL_NMR_EMPIRICALHSSHIFTPROCESSOR_H
2#define BALL_NMR_EMPIRICALHSSHIFTPROCESSOR_H
4#ifndef BALL_MATHS_CUBICSPLINE2D_H
8#ifndef BALL_MATHS_CUBICSPLINE1D_H
13#ifndef BALL_FORMAT_GENERICMOLFILE_H
17#ifndef BALL_NMR_SHIFT_MODULE_H
21#ifndef BALL_KERNEL_EXPRESSION_H
25#ifndef BALL_DATATYPE_OPTIONS_H
47 static const
int VERBOSITY_LEVEL_CRITICAL;
48 static const
int VERBOSITY_LEVEL_DEBUG;
236 std::pair<float, String> operator [] (
const String& property_name);
285 typedef std::map<String, std::map<String, float> >
tabletype;
365 float getTableAverage_();
368 float getTableRowAverage_(
const std::map<String, float>& row);
371 float getTableColumnAverage_(
const String& name);
377 bool tableHasColumn_(
const String& name) ;
401 void convertToReal_(
const vector<String>& input, vector<float>& output);
406 void setType_(
String firstproperty,
String secondproperty);
417 std::map <String, CubicSpline1D > s1d_;
419 std::map <String, std::map<String, float> > table_;
423 std::map <String, float> row_averages_;
424 std::map <String, float> col_averages_;
441 vector<String> y_axis_values_;
442 vector<vector<String> > x_axis_values_;
443 vector<vector<float> > sample_values_;
499 void printParameters_();
500 void printTargets_();
507 void postprocessing_();
#define BALL_CREATE(name)
std::map< String, float > ssbond_correction_
vector< String > target_names_
static const char * PROPERTY__EHS_SHIFT
static const int VERBOSITY_LEVEL_CRITICAL
virtual ~EmpiricalHSShiftProcessor()
vector< std::map< std::pair< String, String >, String > > property_files_
std::vector< PropertiesForShift_ > targets_
std::map< String, vector< std::pair< String, String > > > property_pairs_
std::map< String, std::map< std::pair< String, String >, EmpiricalHSShiftProcessor::ShiftHyperSurface_ > > hypersurfaces_
vector< std::set< String > > target_property_names_
EmpiricalHSShiftProcessor()
static const char * VERBOSITY
Default values for options.
static const int VERBOSITY
bool hasHA_HBond_(Residue *residue)
bool hasDisulfidBond_(Residue *residue)
char getSecondaryStructure_(Residue *residue)
float getChi2Angle_(Residue *residue)
float getO_HBondLen_(Residue *residue)
char getAminoAcid_(Residue *residue)
bool hasHA2_HBond_(Residue *residue)
static bool isMixed(String property)
float getHA2_HBondLen_(Residue *residue)
bool computeProperties_(Atom *atom, std::set< String > properties)
bool hasHN_HBond_(Residue *residue)
static bool isDiscrete(String property)
bool hasO_HBond_(Residue *residue)
PropertiesForShift_(int verbosity_=EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL)
float getHN_HBondLen_(Residue *residue)
std::map< String, float > properties_real_
std::map< String, String > properties_string_
float getHA_HBondLen_(Residue *residue)
float getChiAngle_(Residue *residue)
std::map< String, std::map< String, float > > tabletype
virtual ~ShiftHyperSurface_()
ShiftHyperSurface_(String filename, String, String firstproperty, String secondproperty, int verbosity=EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL)
ShiftHyperSurface_(int verbosity=EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL)