atomes 1.2.1
atomes: an atomic scale modeling tool box
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Functions
bind.h File Reference

Binding to the Fortran90 subroutines. More...

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Functions

void send_label_ (int *, int *, char *)
 
int write_xyz_ (char *, int *, int *, int *)
 
int read_xyz_ (char *, int *, int *)
 
int read_c3d_ (char *, int *)
 
int write_c3d_ (char *, int *, int *, int *)
 
int read_pdb_ (char *, int *)
 
int read_trj_ (char *, int *, int *, int *, int *)
 
int read_vas_ (char *, int *, int *, int *, int *)
 
double fdmax_ (int *)
 
double fkmin_ (int *)
 
double oglmax_ ()
 
double random3_ (int *)
 
int smooth_and_save_ (double *, double *, double *, int *, int *, int *)
 
double set_mass_ (int *)
 
double set_radius_ (int *, int *)
 
double set_neutron_ (int *)
 
void profree_ ()
 
int chemistry_ ()
 
void prep_pos_ (int *, int *)
 
void prep_spec_ (double *, int *, int *)
 
int prep_data_ ()
 
int bonds_ (int *, int *, int *)
 
int alloc_data_ (int *, int *, int *)
 
void read_pos_ (double *, double *, double *)
 
void read_data_ (int *, int *)
 
void read_chem_ (double *, double *, double *, double *)
 
int add_cells_ (int *, int *, int *)
 
int shift_box_center_ (int *, int *, double[3], int *)
 
void lattice_ (int *, int *, double[3][3], double[3], double[3], int *, int *, int *)
 
void sendcuts_ (int *, int *, double *)
 
int rundmtx_ (int *, int *, int *)
 
int bonding_ (int *, int *, int *, int *, double *, double *, char *)
 
int molecules_ (int *, int *)
 
int bond_angles_ (int *)
 
int bond_diedrals_ (int *)
 
int dihedrals_for_mol_ ()
 
int initrings_ (int *, int *, int *, int *, int *, int *)
 
int initchains_ (int *, int *, int *, int *, int *, int *, int *)
 
int g_of_r_ (int *, double *, int *)
 
int s_of_q_ (double *, double *, int *)
 
int cqvf_ (double *, double *, int *, double *, double *)
 
int s_of_k_ (int *, int *)
 
int send_gr_ (int *, int *, double *, double *, double *)
 
int send_sq_ (int *, int *, double *, double *, double *)
 
int g_of_r_fft_ (int *, double *, double *)
 
int msd_ (double *, int *)
 
int sphericals_ (int *, int *, int *, int *, int *)
 

Detailed Description

Binding to the Fortran90 subroutines.

Author
Sébastien Le Roux sebas.nosp@m.tien.nosp@m..lero.nosp@m.ux@i.nosp@m.pcms..nosp@m.unis.nosp@m.tra.f.nosp@m.r

Definition in file bind.h.

Function Documentation

◆ add_cells_()

int add_cells_ ( int * ,
int * ,
int *  )
extern

◆ alloc_data_()

int alloc_data_ ( int * ,
int * ,
int *  )
extern

◆ bond_angles_()

int bond_angles_ ( int * )
extern

◆ bond_diedrals_()

int bond_diedrals_ ( int * )
extern

◆ bonding_()

int bonding_ ( int * ,
int * ,
int * ,
int * ,
double * ,
double * ,
char *  )
extern

◆ bonds_()

int bonds_ ( int * ,
int * ,
int *  )
extern

◆ chemistry_()

int chemistry_ ( )
extern

◆ cqvf_()

int cqvf_ ( double * ,
double * ,
int * ,
double * ,
double *  )
extern

◆ dihedrals_for_mol_()

int dihedrals_for_mol_ ( )
extern

◆ fdmax_()

double fdmax_ ( int * )
extern

◆ fkmin_()

double fkmin_ ( int * )
extern

◆ g_of_r_()

int g_of_r_ ( int * ,
double * ,
int *  )
extern

◆ g_of_r_fft_()

int g_of_r_fft_ ( int * ,
double * ,
double *  )
extern

◆ initchains_()

int initchains_ ( int * ,
int * ,
int * ,
int * ,
int * ,
int * ,
int *  )
extern

◆ initrings_()

int initrings_ ( int * ,
int * ,
int * ,
int * ,
int * ,
int *  )
extern

◆ lattice_()

void lattice_ ( int * ,
int * ,
double [3][3],
double [3],
double [3],
int * ,
int * ,
int *  )
extern

◆ molecules_()

int molecules_ ( int * ,
int *  )
extern

◆ msd_()

int msd_ ( double * ,
int *  )
extern

◆ oglmax_()

double oglmax_ ( )
extern

◆ prep_data_()

int prep_data_ ( )
extern

◆ prep_pos_()

void prep_pos_ ( int * ,
int *  )
extern

◆ prep_spec_()

void prep_spec_ ( double * ,
int * ,
int *  )
extern

◆ profree_()

void profree_ ( )
extern

◆ random3_()

double random3_ ( int * )
extern

◆ read_c3d_()

int read_c3d_ ( char * ,
int *  )
extern

◆ read_chem_()

void read_chem_ ( double * ,
double * ,
double * ,
double *  )
extern

◆ read_data_()

void read_data_ ( int * ,
int *  )
extern

◆ read_pdb_()

int read_pdb_ ( char * ,
int *  )
extern

◆ read_pos_()

void read_pos_ ( double * ,
double * ,
double *  )
extern

◆ read_trj_()

int read_trj_ ( char * ,
int * ,
int * ,
int * ,
int *  )
extern

◆ read_vas_()

int read_vas_ ( char * ,
int * ,
int * ,
int * ,
int *  )
extern

◆ read_xyz_()

int read_xyz_ ( char * ,
int * ,
int *  )
extern

◆ rundmtx_()

int rundmtx_ ( int * ,
int * ,
int *  )
extern

◆ s_of_k_()

int s_of_k_ ( int * ,
int *  )
extern

◆ s_of_q_()

int s_of_q_ ( double * ,
double * ,
int *  )
extern

◆ send_gr_()

int send_gr_ ( int * ,
int * ,
double * ,
double * ,
double *  )
extern

◆ send_label_()

void send_label_ ( int * ,
int * ,
char *  )
extern

◆ send_sq_()

int send_sq_ ( int * ,
int * ,
double * ,
double * ,
double *  )
extern

◆ sendcuts_()

void sendcuts_ ( int * ,
int * ,
double *  )
extern

◆ set_mass_()

double set_mass_ ( int * )
extern

◆ set_neutron_()

double set_neutron_ ( int * )
extern

◆ set_radius_()

double set_radius_ ( int * ,
int *  )
extern

◆ shift_box_center_()

int shift_box_center_ ( int * ,
int * ,
double [3],
int *  )
extern

◆ smooth_and_save_()

int smooth_and_save_ ( double * ,
double * ,
double * ,
int * ,
int * ,
int *  )
extern

◆ sphericals_()

int sphericals_ ( int * ,
int * ,
int * ,
int * ,
int *  )
extern

◆ write_c3d_()

int write_c3d_ ( char * ,
int * ,
int * ,
int *  )
extern

◆ write_xyz_()

int write_xyz_ ( char * ,
int * ,
int * ,
int *  )
extern