71#define BILLION 1000000000L;
74gchar * PACKAGE_PREFIX = NULL;
75gchar * PACKAGE_LIB_DIR = NULL;
76gchar * PACKAGE_DATA_DIR = NULL;
77gchar * PACKAGE_LOCALE_DIR = NULL;
78gchar * PACKAGE_IMP = NULL;
79gchar * PACKAGE_CON = NULL;
80gchar * PACKAGE_IMG = NULL;
81gchar * PACKAGE_PDF = NULL;
82gchar * PACKAGE_SVG = NULL;
83gchar * PACKAGE_EPS = NULL;
84gchar * PACKAGE_PNG = NULL;
85gchar * PACKAGE_JPG = NULL;
86gchar * PACKAGE_BMP = NULL;
87gchar * PACKAGE_TIFF = NULL;
88gchar * PACKAGE_VOID = NULL;
89gchar * PACKAGE_GR = NULL;
90gchar * PACKAGE_SQ = NULL;
91gchar * PACKAGE_BD = NULL;
92gchar * PACKAGE_AN = NULL;
93gchar * PACKAGE_RI = NULL;
94gchar * PACKAGE_CH = NULL;
95gchar * PACKAGE_SP = NULL;
96gchar * PACKAGE_MS = NULL;
97gchar * PACKAGE_TD = NULL;
98gchar * PACKAGE_MOL = NULL;
99gchar * PACKAGE_OGL = NULL;
100gchar * PACKAGE_OGLM = NULL;
101gchar * PACKAGE_OGLC = NULL;
102gchar * PACKAGE_PRO = NULL;
103gchar * PACKAGE_SET = NULL;
104gchar * PACKAGE_LOGO = NULL;
105gchar * PACKAGE_LAGPL = NULL;
106gchar * PACKAGE_LABOUT = NULL;
107gchar * PACKAGE_DOTA = NULL;
108gchar * PACKAGE_DOTB = NULL;
109gchar * PACKAGE_DOTC = NULL;
110gchar * PACKAGE_DOTD = NULL;
111gchar * PACKAGE_DOTE = NULL;
112gchar * PACKAGE_DOTF = NULL;
113gchar * PACKAGE_DOTG = NULL;
114gchar * PACKAGE_DOTH = NULL;
115gchar * PACKAGE_DFBD = NULL;
116gchar * PACKAGE_DFAN = NULL;
117gchar * PACKAGE_DFDI = NULL;
118gchar * PACKAGE_DFTD = NULL;
119gchar * PACKAGE_DFIN = NULL;
120gchar * PACKAGE_SGCP = NULL;
121gchar * PACKAGE_SGCI = NULL;
122gchar * PACKAGE_SGCF = NULL;
123gchar * PACKAGE_SGHP = NULL;
124gchar * PACKAGE_SGTR = NULL;
125gchar * PACKAGE_SGTI = NULL;
126gchar * PACKAGE_SGTP = NULL;
127gchar * PACKAGE_SGOP = NULL;
128gchar * PACKAGE_SGOI = NULL;
129gchar * PACKAGE_SGOC = NULL;
130gchar * PACKAGE_SGOF = NULL;
131gchar * PACKAGE_SGMP = NULL;
132gchar * PACKAGE_SGMI = NULL;
133gchar * PACKAGE_SGTC = NULL;
141char *
ifbug=
"\nIf this is a bug please report it to:";
195double pi = 3.141592653589793238462643383279502884197;
268 gboolean * var = NULL;
270 var = g_malloc0 (
val*
sizeof*var);
284 gboolean ** var = NULL;
287 var = g_malloc (xal*
sizeof*var);
288 for ( i = 0 ; i < xal ; i ++ )
307 gboolean *** var = NULL;
310 var = g_malloc (xal*
sizeof*var);
311 for ( i = 0 ; i < xal ; i ++ )
330 var = g_malloc0 (
val*
sizeof*var);
347 var = g_malloc (xal*
sizeof*var);
348 for ( i = 0 ; i < xal ; i ++ )
370 var = g_malloc (xal*
sizeof*var);
371 for ( i = 0 ; i < xal ; i ++ )
394 var = g_malloc (wal*
sizeof*var);
395 for ( i = 0 ; i < wal ; i ++ )
414 var = g_malloc0 (
val*
sizeof*var);
431 var = g_malloc (xal*
sizeof*var);
432 for ( i = 0 ; i < xal ; i ++ )
451 float *** var = NULL;
454 var = g_malloc (xal*
sizeof*var);
455 for ( i = 0 ; i < xal ; i ++ )
475 var = g_malloc0 (
val*
sizeof*var);
489 double ** var = NULL;
492 var = g_malloc (xal*
sizeof*var);
493 for ( i = 0 ; i < xal ; i ++ )
512 double *** var = NULL;
515 var = g_malloc (xal*
sizeof*var);
516 for ( i = 0 ; i < xal ; i ++ )
536 double **** var = NULL;
539 var = g_malloc (wal*
sizeof*var);
540 for ( i = 0 ; i < wal ; i ++ )
558 gchar ** new_val = g_malloc0 (num*
sizeof*new_val);
560 for (i=0; i<num; i++) new_val[i] = g_strdup_printf (
"%s", old_val[i]);
576 for (i=0; i<num; i++) new_val[i] = old_val[i];
592 for (i=0; i<num; i++) new_val[i] = old_val[i];
608 for (i=0; i<num; i++) new_val[i] = old_val[i];
624 for (i=0; i<num; i++) new_val[i] = old_val[i];
638 return (
double)(stop.tv_sec - start.tv_sec) + (
double)(stop.tv_nsec - start.tv_nsec)/
BILLION;
652 gchar * t_string = (modelv) ?
"\n \tAnalysis was performed in: ":
"";
655 return g_strdup_printf (
"%s%f s", t_string, ctime);
657 else if (ctime < 3600.0)
660 return g_strdup_printf (
"%s%d m %f s", t_string, i, ctime-i*60.0);
662 else if (ctime < 86400.0)
666 j = (ctime - i*3600.0)/60.0;
667 return g_strdup_printf (
"%s%d h %d m %f s", t_string, i, j, ctime-i*3600.0-j*60.0);
673 j = (ctime - i*86400.0)/3600.0;
674 k = (ctime - i*86400.0 - j*3600.0)/60.0;
675 return g_strdup_printf (
"%s%d d %d h %d m %f s", t_string, i, j, k, ctime-i*86400.0-j*3600.0-k*60.0);
int ** allocdint(int xal, int yal)
allocate an int ** pointer
double **** allocqdouble(int wal, int xal, int yal, int zal)
allocate a double **** pointer
float ** allocdfloat(int xal, int yal)
allocate a float ** pointer
GtkWidget * register_button
double * duplicate_double(int num, double *old_val)
copy a list of double
int * duplicate_int(int num, int *old_val)
copy a list of int
int *** alloctint(int xal, int yal, int zal)
allocate an int *** pointer
gchar * edition_action_names[3]
gchar * analyze_action_names[9]
struct timespec start_time
GSimpleAction * edition_actions[3]
gboolean in_movie_encoding
gboolean * allocbool(int val)
allocate a gboolean * pointer
gboolean tmp_adv_bonding[2]
GMainLoop * Event_loop[5]
double ** allocddouble(int xal, int yal)
allocate a double ** pointer
GtkApplication * AtomesApp
double * allocdouble(int val)
allocate a double * pointer
gchar * calculation_time(gboolean modelv, double ctime)
get calculation time, human readable
gchar ** duplicate_strings(int num, gchar **old_val)
copy a list of strings
float * duplicate_float(int num, float *old_val)
copy a list of float
gboolean * duplicate_bool(int num, gboolean *old_val)
copy a list of gboolean
double *** alloctdouble(int xal, int yal, int zal)
allocate a double *** pointer
int * allocint(int val)
allocate an int * pointer
gboolean *** alloctbool(int xal, int yal, int zal)
allocate a gboolean *** pointer
gboolean ** allocdbool(int xal, int yal)
allocate a gboolean ** pointer
double get_calc_time(struct timespec start, struct timespec stop)
get calculation time in s
int **** allocqint(int wal, int xal, int yal, int zal)
allocate an int **** pointer
float * allocfloat(int val)
allocate a float * pointer
struct timespec stop_time
gboolean cif_use_symmetry_positions
GSimpleAction * analyze_actions[9]
float *** alloctfloat(int xal, int yal, int zal)
allocate a float *** pointer