libmove3d: /home/slemaign/softs-local/BioMove3D-git/bio/BioEnergy/include/bio

libmove3d 3.13.0
00001 
00002 #ifndef BIO_NMODE_H
00003 #define BIO_NMODE_H
00004 
00005 #include "bioenergy_common.h"
00006 #include <device.h>
00007 
00008 
00009 //This enum is used in the code to specify whether the user is exploring the normal mode displacements for the Protein or for the Ligand
00010 typedef enum {
00011  explorationPROTEIN, explorationLIGAND
00012 } explorationType;
00013 
00014 
00015 int InitializeNormalModes( explorationType whichExplorationModeToInitialize, void (* AlertTheUserMethod)(char*, char*, char*), int (* QuestionTheUserMethod)(char*, int )  );
00016 int dof5SliderMoved( int sliderNb, double sliderValue );
00017 int SetCurrentEigenVector( int eignV );
00018 
00019 void SetCurrentExplorationMode( explorationType newExplorationType );
00020 explorationType GetCurrentExplorationMode();
00021 
00022 // collective degrees
00023 void bio_set_num_collective_degrees(int n);
00024 int bio_get_num_collective_degrees(void);
00025 
00026 int bio_infer_q_from_coldeg_conf(p3d_rob *robPt, configPt *q, double *coldeg_qinter, int n_coldeg);
00027 
00028 
00029 /*************************************************************/
00030 // functions for normal mode and torsions values calculations
00031 void bio_flex_molecule( double alpha);
00032 //void bio_flex_modes( double alpha);
00033 
00034 
00035 #endif /* #ifndef BIO_NMODE_H */
00036 
00037 
00038