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

libmove3d 3.13.0
00001 
00002 #ifndef BIO_MINIMIZATION_H
00003 #define BIO_MINIMIZATION_H
00004 
00005 #include "bioenergy_common.h"
00006 
00007 typedef enum {
00008  minimSDCG, minimSD, minimCG
00009 } minimizationType;
00010 
00011 int CalculateEnergy( p3d_rob *mol, double *outTotalEnergy);
00012 int MolecularDynamics();
00013 int EnergyMinimization( p3d_rob *mol, char *optionalOutputPDBFileName, double *energyAfterMinimization );
00014 int EnergyMinimizationUsingAmbmov( p3d_rob *robotPt, double *tot_energyAfterMinimization);
00015 int InitializeProtein( char *proteinFileName, char *ligandFileName, void (* AlertTheUserMethod)(char*, char*, char*), int (* QuestionTheUserMethod)(char*, int ) );
00016 void SetMinimizationMethod( minimizationType newMinimizationType  );
00017 minimizationType GetMinimizationMethod();
00018 
00019 void SetNbMinimizationCycles( int nbOfMinimizationCycles );
00020 int GetNbMinimizationCycles();
00021 
00022 int ComputeDistances( int *, double*, double* );
00023 
00024 #endif /* #ifndef BIO_MINIMIZATION_H */