polymer.c File Reference


Functions

void dfpmin ()
double eval_cart (int n, double *angles)
double eval_fold (int iniche, double *foldseq)
void write_pdb (double energy, char *fname)
void write_dat (double energy, char *fname)
void write_mm (double energy, char *fname)
double func (double *x)
void dfunc (double *x, double *dx)
double func2 (double *x)
void dfunc2 (double *x, double *dx)
double func3 (double *x)
void dfunc3 (double *x, double *dx)
void make_polymer (double *Phi)
double distance (atom_struct *atom_1, atom_struct *atom_2)
double cos_angle (atom_struct *atom_1, atom_struct *atom_2, atom_struct *atom_3)
double e_vdw (double Rvdw, double Dvdw, vector *a1, vector *a2, vector *f1, vector *f2)
double e_q (double q1, double q2, vector *a1, vector *a2, vector *f1, vector *f2)
double e_bond (vector *a1, vector *a2, double r0, double k, vector *f1, vector *f2)
double e_total (int spec1, int spec2)
void read_seq ()
void print_atom (atom_struct *atom)
double eval_state_table (int iniche, double *state_matrix)
double check_state_table (int iniche, double *state_matrix, double *ran_offset, int rancnt)
double eval_q (int iniche, double *charges)
double dist_fitness ()
double e_constrain (int constrain)
double e_total_q (int constrain)

Variables

int n_atoms
atom_struct polymer [MAXATOMS]
FILE * fpe
int spec1 = -1
int spec2 = -1
double beste [MAXBEST]
double bestfitness [MAXBEST]
double dist_matrix [MAXATOMS *MAXATOMS]
double dist_matrix_0 [MAXATOMS *MAXATOMS]
int constrain

Function Documentation

double check_state_table ( int  iniche,
double *  state_matrix,
double *  ran_offset,
int  rancnt 
)

double cos_angle ( atom_struct atom_1,
atom_struct atom_2,
atom_struct atom_3 
)

void dfpmin (  ) 

void dfunc ( double *  x,
double *  dx 
)

void dfunc2 ( double *  x,
double *  dx 
)

void dfunc3 ( double *  x,
double *  dx 
)

double dist_fitness (  ) 

double distance ( atom_struct atom_1,
atom_struct atom_2 
)

double e_bond ( vector a1,
vector a2,
double  r0,
double  k,
vector f1,
vector f2 
)

double e_constrain ( int  constrain  ) 

double e_q ( double  q1,
double  q2,
vector a1,
vector a2,
vector f1,
vector f2 
)

double e_total ( int  spec1,
int  spec2 
)

double e_total_q ( int  constrain  ) 

double e_vdw ( double  Rvdw,
double  Dvdw,
vector a1,
vector a2,
vector f1,
vector f2 
)

double eval_cart ( int  n,
double *  angles 
)

double eval_fold ( int  iniche,
double *  foldseq 
)

double eval_q ( int  iniche,
double *  charges 
)

double eval_state_table ( int  iniche,
double *  state_matrix 
)

double func ( double *  x  ) 

double func2 ( double *  x  ) 

double func3 ( double *  x  ) 

void make_polymer ( double *  Phi  ) 

void print_atom ( atom_struct atom  ) 

void read_seq (  ) 

void write_dat ( double  energy,
char *  fname 
)

void write_mm ( double  energy,
char *  fname 
)

void write_pdb ( double  energy,
char *  fname 
)


Variable Documentation

double beste[MAXBEST]

double bestfitness[MAXBEST]

int constrain

double dist_matrix[MAXATOMS *MAXATOMS]

double dist_matrix_0[MAXATOMS *MAXATOMS]

FILE* fpe

int n_atoms

atom_struct polymer[MAXATOMS]

int spec1 = -1

int spec2 = -1


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Documentation, generated by , last revised August 30, 2006.