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interactions_tnm.h
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#ifndef INI_INTERACTIONS
#define INI_INTERACTIONS
// Parameters for interactions
extern int S_TYPE; // Type of shadow interaction
extern int ONEINT; // Only one interaction per atom vs. residue
extern float S_THR; // Screening parameter
extern int HNM; // Calpha interactions with Hissen parameters
extern int NOCOV; // Covalent neighbors do not interact
extern char REF[20]; // Reference atoms
extern int N_RESRES; // Number of interactions retained for each res pair
void Assign_interactions_SB(struct interaction *Int_list, int N_int,
struct interaction **Int_KB, int *aa_seq);
void Assign_interactions_KB(struct interaction **Int_KB, int Na,
int POW, float EXPO, float k0);
void Print_interactions(struct interaction *Int_list, int N_int,
struct interaction **Int_KB,
int *aa_seq, char *AA_code, int NA, char *name);
void Compute_sec_der(struct interaction *Int_list, int N_int, char *nameout);
/******************************* Go model *********************************/
int Interactions(struct interaction *Int_list, char *atom_type, float thr,
atom *atoms, int N_atoms, int N_res);
int Interactions_hnm(struct interaction *Int_list, char *atom_type, float thr,
atom *atoms, int N_atoms, int N_res);
int Interactions_all(struct interaction *Int_list, float thr,
atom *atoms, int N_atoms, int N_res);
int Interactions_all_CB(struct interaction *Int_list, float thr,
atom *atoms, int N_atoms, int N_res);
int Interactions_HB(struct interaction *Int_list, float thr,
atom *atoms, int N_atoms, int N_res,
float thr_HB, float cos_HB, float ene_HB);
int Backbone(char *name);
void Compute_interactions(int *N_int, struct interaction **Int_list,
char *INT_TYPE, atom *atoms1, int natoms1, int nres1, char *nameout);
/*int Interactions_shadow(struct interaction *Int_list, float THR,
atom *atoms, int N_atoms,
int TYPE, float S_THR, int NOCOV);*/
int Screened_Interactions(struct interaction *Int_list,
float THR, atom *atoms, int N_atoms, int nres,
int TYPE, float DELTA_SCR);
void Print_contact_matrix(struct interaction *Int_list, int N_int,
atom *atoms, struct residue *res,
char *name, char *pdb);
int Covalent(int res1, int res2, atom *atom1, atom *atom2);
int Bond(int res3, int res1, float d2_13, int res2, float d2_23);
void Scale_interactions(char *INT_TYPE, atom *atoms, int natoms, int nres);
struct interaction *Check_pair(int *new1, int res1, int *res2, int nres,
struct interaction **ini,
struct interaction *end);
#endif