5#ifndef BALL_DOCKING_GEOMETRICFIT_H
6#define BALL_DOCKING_GEOMETRICFIT_H
8#ifndef BALL_DATATYPE_REGULARDATA3D_H
12#ifndef BALL_KERNEL_SYSTEM_H
16#ifndef BALL_MATHS_COMPLEX_H
20#ifndef BALL_MATHS_FFT3D_H
24#ifndef BALL_DOCKING_COMMON_DOCKINGALGORITHM_H
193 bool operator < (
const Peak_& p)
const;
218 const float phi_min,
const float phi_max,
219 const float psi_min,
const float psi_max,
220 const float theta_min,
const float theta_max );
308 void MPI_Slave_start(
int argc,
char**argv);
#define BALL_CREATE(name)
TFFT3D< BALL_FFTW_DEFAULT_TRAITS > FFT3D
GeometricFit(System &system1, System &system2, Options &new_options)
Vector3 FFT_grid_upper_index_
void findInsidePoints_(System &system, ProteinIndex pro_idx)
void changeProteinOrientation_(System &system, Vector3 euler_ang)
ConformationSet getConformationSet(Index total_number=0)
Vector3 getMassCenter_(System &system)
GeometricFit(const GeometricFit &geo_fit)
Vector3 getSeparation_(const Vector3 &mat_pos)
Vector3 pre_translation_b_
Vector3 FFT_grid_lower_coord_
Vector3 FFT_grid_lower_index_
void initFFTGrid_(ProteinIndex pro_idx)
void calcConjugate_(ProteinIndex pro_idx)
int optimizeGridSize_(int raw_size)
void findConnollySurfacePoints_(System &system, ProteinIndex pro_idx)
GeometricFit(System &system1, System &system2)
Vector3 FFT_grid_size_index_
void findFTDockInsidePoints_(System &system, ProteinIndex pro_idx)
float getRadius_(System &system)
Vector3 pre_translation_a_
std::multiset< Peak_ > peak_set_
void makeFFTGrid_(ProteinIndex pro_idx)
Vector3 getTranslation(Index con_num) const
void findFTDockSurfacePoints_(System &system, ProteinIndex pro_idx)
vector< Vector3 > translations_
void doPreTranslation_(ProteinIndex pro_idx)
Vector3 FFT_grid_upper_coord_
GeometricFit(Options &new_options)
virtual void setup(System &system1, System &system2, Options &new_options)
vector< Vector3 > orientations_
void getGlobalPeak_(Peak_ *peak_list)
virtual void setup(System &system1, System &system2)
void findVanDerWaalsSurfacePoints_(System &system, ProteinIndex pro_idx)
Vector3 getTranslation_(const Vector3 &mat_pos)
float getProgress() const
Vector3 getOrientation(Index con_num) const
static const String GRID_SIZE
static const String DEGREE_INTERVAL
static const String NUMBER_OF_PROCESSES
static const String THETA_MIN
static const String DEG_THETA
static const String PHI_MIN
static const String THETA_MAX
static const String TOP_N
static const String DEG_PHI
static const String PSI_MAX
static const String DEG_PSI
static const String GRID_SPACING
static const String PENALTY_MOBILE
static const String BEST_NUM
static const String SLAVE_PATH
static const String PENALTY_STATIC
static const String PHI_MAX
static const String PSI_MIN
static const String NEAR_RADIUS
static const String SURFACE_TYPE
static const String VERBOSITY
static const String SURFACE_THICKNESS
static const float SURFACE_THICKNESS
static const float THETA_MIN
static const float GRID_SPACING
static const int BEST_NUM
static const int NUMBER_OF_PROCESSES
static const float PSI_MAX
static const int VERBOSITY
static const int GRID_SIZE
static const double DEGREE_INTERVAL
static const int PENALTY_STATIC
static const float PSI_MIN
static const float DEG_PHI
static const float DEG_THETA
static const float PHI_MAX
static const float PHI_MIN
static const float DEG_PSI
static const int PENALTY_MOBILE
static const int SURFACE_TYPE
static const String SLAVE_PATH
static const float NEAR_RADIUS
static const float THETA_MAX
bool generateSomeAngles(const float deg_phi, const float deg_psi, const float deg_theta, const float phi_min, const float phi_max, const float psi_min, const float psi_max, const float theta_min, const float theta_max)
RotationAngles_(int step)
bool generateAllAngles(const int deg)