bioworld.h
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A homgeneous transform in R^3. unsigned int BioWorldConformationSize(TBioWorld *bw) Number of variables used to represent a conformation. Definition: bioworld.c:1812 void SaveBioWorldBioInfo(Tparameters *p, char *fname, boolean simp, double *conformation, TBioWorld *bw) Stores the BioWorld information in a molecular format (eg. pdb). Definition: bioworld.c:1905 void AdjustBioWorldGeometry(Tparameters *p, TBioWorld *bw) Enforces all bond lengths and angles to be the same. Definition: bioworld.c:1470 unsigned int BioWordConformationFromAtomPositions(Tparameters *p, double *atoms, double **conformation, TBioWorld *bw) Produces the internal coordinates from the atom positions. Definition: bioworld.c:1876 Definition of the Tworld type and the associated functions. Definition of the Tbox type and the associated functions. double BioWorldEnergy(Tparameters *p, boolean simp, double *conformation, void *bw) Computes the energy of a given configuration. Definition: bioworld.c:1896 Tworld * BioWorldWorld(TBioWorld *bw) Returns a pointer to the world generated from the bio-information. Definition: bioworld.c:1802 void PrintBioWorld(Tparameters *p, char *fname, int argc, char **arg, TBioWorld *bw) Prints the BioWorld information into a file. Definition: bioworld.c:1913 Minimalistic Cuik-OpenBabel interface. A table of parameters. void BioWordGetAtomPositionsFromConformation(Tparameters *p, boolean simp, double *conformation, double *pos, TBioWorld *bw) Computes the position of the atoms. Definition: bioworld.c:1817 Definition of the THTransform type and the associated functions. void BioWordSetAtomPositionsFromConformation(Tparameters *p, boolean simp, double *conformation, TBioWorld *bw) Changes the position of the atoms. Definition: bioworld.c:1846 void InitBioWorld(Tparameters *p, char *filename, unsigned int maxAtomsLink, double **conformation, TBioWorld *bw) Initializes a world form a biomolecule. Definition: bioworld.c:1394 Definition of the Tvector type and the associated functions. Definition of the Tparameters type and the associated functions. unsigned int BioWorldNAtoms(TBioWorld *bw) Number of atoms in the molecule. Definition: bioworld.c:1807 |
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