#ifndef IO_H #define IO_H #include "wien.h" /* read data from WIEN input file */ extern int read_WIEN_data(char *fname, t_cell *cl_in, char name_srt[MAX_ATOMS][MAX_CHARS], double a[2][3], /* a,b,c, alpha,beta,gamma */ int *lat, t_WIEN *WIEN); extern int read_data(char *fname, t_cell *cl_in, char name_srt[MAX_ATOMS][MAX_CHARS], double a[2][3], /* a,b,c, alpha,beta,gamma */ int *lat); extern int write_res(char *fname, t_cell *cl, char name_srt[MAX_ATOMS][MAX_CHARS], t_cell *cl_new, char name_srt_new[MAX_ATOMS][MAX_CHARS], t_switch *sw, int fix_org, int nsh, double Rsh[][3], double a[2][3], /* a,b,c, alpha,beta,gamma */ int lat, char *lat_name[], char * sgrp_name, int npgrp, int nsgrp, int nop, double sym_op[][4][3], char name_pgrp[][32], double Tin[3][3], t_WIEN *WIEN); /* write out results to WIEN struct file */ int write_WIEN_struct( char *fname, t_cell *cl, char name_srt[MAX_ATOMS][MAX_CHARS], t_cell *cl_new, char name_srt_new[MAX_ATOMS][MAX_CHARS], int fix_org, int nsh, double Rsh[][3], double a[2][3], /* a,b,c, alpha,beta,gamma */ int lat, char *lat_name[], char * sgrp_name, int npgrp, int nop, double sym_op[][4][3], char name_pgrp[][32], double Tin[3][3], t_WIEN *WIEN); #endif