56 gchar * lia[4] = {
"a",
"b",
"c",
"d"};
66 int numth = omp_get_max_threads ();
67 gboolean doatoms = FALSE;
88 #pragma omp parallel for num_threads(numth) private(j,v,v_dummy,this_line,saved_line,this_word) shared(i,k,lia,coord_line,this_reader,active_project,res)
91 if (
res == 2)
goto enda;
93 saved_line = g_strdup_printf (
"%s",
this_line);
112 v = v + v_dummy * 0.1;
116 this_word = strtok_r (NULL,
" ", & saved_line);
124 this_word = strtok_r (NULL,
" ", & saved_line);
132 this_word = strtok_r (NULL,
" ", & saved_line);
156 #pragma omp parallel for num_threads(numth) private(i,j,k,v,v_dummy,this_line,saved_line,this_word) shared(lia,coord_line,this_reader,active_project,res)
159 if (
res == 2)
goto ends;
164 saved_line = g_strdup_printf (
"%s",
this_line);
183 v = v + v_dummy * 0.1;
186 this_word = strtok_r (NULL,
" ", & saved_line);
194 this_word = strtok_r (NULL,
" ", & saved_line);
202 this_word = strtok_r (NULL,
" ", & saved_line);
223 if (
res == 2)
return 2;
309 add_reader_info (
"Wrong file format - cannot find the number of atoms !", 0);
332 add_reader_info (
"Wrong file format - cannot find the number of atoms !", 0);
333 add_reader_info (
"Wrong file format - the first line is corrupted !", 0);
Binding to the Fortran90 subroutines.
double get_z_from_periodic_table(gchar *lab)
get Z from atom label
Callback declarations for main window.
void allocatoms(project *this_proj)
allocate project data
double * allocdouble(int val)
allocate a double * pointer
int * allocint(int val)
allocate an int * pointer
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 check_for_species(double v, int ato)
Fill the species for each atom and the associated data.
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 set_v_dummy(gchar *this_word)
check if dummy is used for unknown species, if not then ask what to do
int xyz_get_atom_coordinates()
get the atomic coordinates from the XYZ file
int open_xyz_file(int linec)
open XYZ file
Functions declaration to read atomic coordinates.