100 active_project -> curves[
MS][j] -> name = g_strdup_printf (
"Correction[y]");
102 active_project -> curves[
MS][j] -> name = g_strdup_printf (
"Correction[z]");
124 if (this_proj -> text_buffer[
MS+
OT] == NULL) this_proj -> text_buffer[
MS+
OT] =
add_buffer (NULL, NULL, NULL);
126 print_info (
"\n\nMean Square Displacement\n\n",
"heading", this_proj -> text_buffer[
MS+
OT]);
127 print_info (
"Calculation details:\n\n", NULL, this_proj -> text_buffer[
MS+
OT]);
128 print_info (
"\t - Number of configurations: ",
"bold", this_proj -> text_buffer[
MS+
OT]);
129 str = g_strdup_printf (
"%d", this_proj -> steps);
132 print_info (
"\n\n\t - Number of time steps between each configuration: ",
"bold", this_proj -> text_buffer[
MS+
OT]);
133 str = g_strdup_printf (
"%d", this_proj -> num_delta[
MS]);
136 print_info (
"\n\n\t - Time step δt used to integrate Newton's equations of motion: ",
"bold", this_proj -> text_buffer[
MS+
OT]);
137 str = g_strdup_printf (
"%f", this_proj -> delta[
MS]);
162 clock_gettime (CLOCK_MONOTONIC, &
start_time);
164 clock_gettime (CLOCK_MONOTONIC, &
stop_time);
169 show_error (
"The MSD calculation has failed", 0, widg);
Binding to the Fortran90 subroutines.
int msd_(double *, 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
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
void show_error(char *error, int val, GtkWidget *win)
show error message
void print_info(gchar *str, gchar *stag, GtkTextBuffer *buffer)
print information in GtkTextBuffer
Messaging function declarations.
G_MODULE_EXPORT void on_calc_msd_released(GtkWidget *widg, gpointer data)
compute MSD
void initmsd()
initialize the curve widgets for the MSD
void update_msd_view(project *this_proj)
update the project text view for the MSD calculation
Function declarations for reading atomes project file Function declarations for saving atomes proje...