55 gchar * lia[4] = {
"a",
"b",
"c",
"d"};
59 int numth = omp_get_max_threads ();
60 gboolean doatoms = FALSE;
80 #pragma omp parallel for num_threads(numth) private(j,this_line,saved_line,this_word) shared(i,k,lia,coord_line,active_project,res)
83 if (
res == 2)
goto enda;
85 saved_line = g_strdup_printf (
"%s",
this_line);
93 this_word = strtok_r (NULL,
" ", & saved_line);
101 this_word = strtok_r (NULL,
" ", & saved_line);
109 this_word = strtok_r (NULL,
" ", & saved_line);
126 #pragma omp parallel for num_threads(numth) private(i,j,k,this_line,saved_line,this_word) shared(lia,coord_line,active_project,res)
129 if (
res == 2)
goto ends;
134 saved_line = g_strdup_printf (
"%s",
this_line);
142 this_word = strtok_r (NULL,
" ", & saved_line);
150 this_word = strtok_r (NULL,
" ", & saved_line);
158 this_word = strtok_r (NULL,
" ", & saved_line);
172 if (
res == 2)
return 2;
179 add_reader_info (g_strdup_printf (
"Error - chemical species changes between steps %d and %d, for atom %d !", i, i+1, j+1), 0);
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 open_trj_file(int linec)
open CPMD file
int trj_get_atom_coordinates()
get the atomic coordinates from the CPMD file
Functions declaration to read atomic coordinates.