73 active_project -> curves[
SP][i+j] -> name = g_strdup_printf(
"Q(l) [%s] (l=0 -> %d)",
83 active_project -> curves[
SP][j+k] -> name = g_strdup_printf(
"Q(l) %s (l=0 -> %d)",
108 if (this_proj -> text_buffer[
SP+
OT] == NULL) this_proj -> text_buffer[
SP+
OT] =
add_buffer (NULL, NULL, NULL);
111 print_info (
"\n\nSpherical harmonics\n\n",
"heading", this_proj -> text_buffer[
SP+
OT]);
113 for (i=0; i<this_proj -> nspec; i++)
115 print_info (
"\nResults for the ", NULL, this_proj -> text_buffer[
SP+
OT]);
117 print_info (
" atoms: \n\n", NULL, this_proj -> text_buffer[
SP+
OT]);
120 print_info (
"\tl\t",
"bold_italic", this_proj -> text_buffer[
SP+
OT]);
131 env_name (this_proj, j, i, 1, this_proj -> text_buffer[
SP+
OT]);
137 for (j=0; j<this_proj -> num_delta[
SP]/2+1 ; j++)
140 if (k - 2*(k/2) == 0)
142 tab = g_strdup_printf (
"grey_back");
143 cid = g_strdup_printf (
"bold_grey_back");
148 cid = g_strdup_printf (
"bold");
155 str = g_strdup_printf(
"%d", 2*j);
160 str = g_strdup_printf(
"\t%f", this_proj -> curves[
SP][l+m] -> data[1][j]);
202 clock_gettime (CLOCK_MONOTONIC, &
start_time);
212 clock_gettime (CLOCK_MONOTONIC, &
stop_time);
225 show_error (
"Unexpected error when analyzing the spherical harmonics", 0, widg);
235 show_error (
"The nearest neighbors table calculation has failed", 0, widg);
Binding to the Fortran90 subroutines.
int sphericals_(int *, int *, int *, int *, int *)
Callback declarations for main window.
void fill_tool_model()
fill the tool window tree model
Variable declarations for the curve widget Functions for interactions with the curve widget.
void label(cairo_t *cr, double val, int axe, int p, project *this_proj)
draw axis label
void addcurwidgets(int pid, int rid, int st)
add curve widgets to the project
void clean_curves_data(int calc, int start, int end)
clean curve data on a range of curve id
struct timespec start_time
gchar * calculation_time(gboolean modelv, double ctime)
get calculation time, human readable
double get_calc_time(struct timespec start, struct timespec stop)
get calculation time in s
struct timespec stop_time
Global variable declarations Global convenience function declarations Global data structure defin...
GtkTextBuffer * add_buffer(GCallback handler, gpointer data, gchar *text)
create a GtkTextBuffer
coord_info * active_coord
chemical_data * active_chem
void view_buffer(GtkTextBuffer *buffer)
set a text buffer in the main window or an image
void prepostcalc(GtkWidget *widg, gboolean status, int run, int adv, double opc)
to just before and just after running a calculation
gchar * textcolor(int i)
setup text color keyword
void show_error(char *error, int val, GtkWidget *win)
show error message
gchar * env_name(project *this_proj, int g, int s, int f, GtkTextBuffer *buffer)
ouput the name of a coordination sphere
void print_info(gchar *str, gchar *stag, GtkTextBuffer *buffer)
print information in GtkTextBuffer
gchar * exact_name(gchar *name)
short cut to print string without spaces
Messaging function declarations.
Function declarations for reading atomes project file Function declarations for saving atomes proje...
G_MODULE_EXPORT void on_calc_sph_released(GtkWidget *widg, gpointer data)
compute spherical harmonics
gboolean run_distance_matrix(GtkWidget *widg, int calc, int up_ngb)
compute distance matrix
void initsh(int str)
initialize the curve widgets for the spherical harmonics
void alloc_curves(int c)
allocating curve data
void update_spherical_view(project *this_proj)
update the text view for spherical harmonics