57 gchar * lia[4] = {
"a",
"b",
"c",
"d"};
61 int numth = omp_get_max_threads ();
62 gboolean doatoms = FALSE;
82 #pragma omp parallel for num_threads(numth) private(j,this_line,saved_line,this_word) shared(i,k,lia,coord_line,active_project,res)
85 if (
res == 2)
goto enda;
87 saved_line = g_strdup_printf (
"%s",
this_line);
96 this_word = strtok_r (NULL,
" ", & saved_line);
104 this_word = strtok_r (NULL,
" ", & saved_line);
121 #pragma omp parallel for num_threads(numth) private(i,j,k,this_line,saved_line,this_word) shared(lia,coord_line,active_project,res)
124 if (
res == 2)
goto ends;
129 saved_line = g_strdup_printf (
"%s",
this_line);
138 this_word = strtok_r (NULL,
" ", & saved_line);
146 this_word = strtok_r (NULL,
" ", & saved_line);
160 if (
res == 2)
return 2;
167 add_reader_info (g_strdup_printf (
"Error - chemical species changes between steps %d and %d, for atom %d !", i, i+1, j+1), 0);
176 for (i=0; i<sli; i++)
248 if ((linec - i)%(
this_reader -> natomes + 1) == 0) j = i;
Binding to the Fortran90 subroutines.
Callback declarations for main window.
void allocatoms(project *this_proj)
allocate project data
Global variable declarations Global convenience function declarations Global data structure defin...
Variable declarations related to the OpenGL window Function declarations related to the OpenGL wind...
Messaging function declarations.
Function declarations for reading atomes project file Function declarations for saving atomes proje...
void reader_info(gchar *type, gchar *sinf, int val)
display reader information
void add_reader_info(gchar *info, int mid)
append information message to the reader information
void format_error(int stp, int ato, gchar *mot, int line)
Message to display an error message.
int vas_get_atom_coordinates(int sli)
get the atomic coordinates from the VASP file
int open_vas_file(int linec)
open VASP file
Functions declaration to read atomic coordinates.