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property.h
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1 /***************************************************************************
2  * Copyright (C) 2009-2011 by CNRS *
3  * jerome.pansanel@iphc.cnrs.fr -- Project founder and lead developer *
4  * bjoern@gruenings.eu -- Developer *
5  * *
6  * This program is free software; you can redistribute it and/or modify *
7  * it under the terms of the GNU General Public License as published by *
8  * the Free Software Foundation; either version 2 of the License, or *
9  * (at your option) any later version. *
10  * *
11  * This program is distributed in the hope that it will be useful, *
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of *
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
14  * GNU General Public License for more details. *
15  * *
16  * You should have received a copy of the GNU General Public License *
17  * along with this program; if not, write to the *
18  * Free Software Foundation, Inc., *
19  * 51 Franklin Street, Fifth Floor, Boston, MA 02111-1301, USA. *
20  ***************************************************************************/
21 
31 #ifndef __PROPERTY_H
32 #define __PROPERTY_H
33 
34 #ifdef STANDARD
35 /* STANDARD is defined, don't use any mysql functions */
36 #include <stdlib.h>
37 #include <stdio.h>
38 #include <string.h>
39 #ifdef __WIN__
40 typedef unsigned __int64 ulonglong; /* Microsofts 64 bit types */
41 typedef __int64 longlong;
42 #else
43 typedef unsigned long long ulonglong;
44 typedef long long longlong;
45 #endif /*__WIN__*/
46 #else
47 #include <my_global.h>
48 #include <my_sys.h>
49 #endif /* STANDARD */
50 #include <mysql.h>
51 #include <m_ctype.h>
52 #include <m_string.h> /* To get strmov() */
53 
54 #ifdef HAVE_DLOPEN
55 
63 my_bool molweight_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
64 
69 void molweight_deinit(UDF_INIT *initid);
70 
81 double molweight(UDF_INIT *initid, UDF_ARGS *args, char *is_null, char *error);
82 
90 my_bool exactmass_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
91 
96 void exactmass_deinit(UDF_INIT *initid);
97 
108 double exactmass(UDF_INIT *initid, UDF_ARGS *args, char *is_null, char *error);
109 
117 my_bool number_of_atoms_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
118 
123 void number_of_atoms_deinit(UDF_INIT *initid);
124 
135 longlong number_of_atoms(UDF_INIT *initid, UDF_ARGS *args, char *is_null, char *error);
136 
144 my_bool number_of_heavy_atoms_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
145 
150 void number_of_heavy_atoms_deinit(UDF_INIT *initid);
151 
162 longlong number_of_heavy_atoms(UDF_INIT *initid, UDF_ARGS *args, char *is_null, char *error);
163 
171 my_bool number_of_bonds_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
172 
177 void number_of_bonds_deinit(UDF_INIT *initid);
178 
189 longlong number_of_bonds(UDF_INIT *initid, UDF_ARGS *args, char *is_null, char *error);
190 
198 my_bool number_of_rotable_bonds_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
199 
204 void number_of_rotable_bonds_deinit(UDF_INIT *initid);
205 
216 longlong number_of_rotable_bonds(UDF_INIT *initid, UDF_ARGS *args, char *is_null, char *error);
217 
225 my_bool total_charge_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
226 
231 void total_charge_deinit(UDF_INIT *initid);
232 
243 longlong total_charge(UDF_INIT *initid, UDF_ARGS *args, char *is_null, char *error);
244 
252 my_bool molformula_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
253 
258 void molformula_deinit(UDF_INIT *initid);
259 
270 char *molformula(UDF_INIT *initid, UDF_ARGS *args, char *result, unsigned long *length, char *is_null, char *error);
271 
279 my_bool number_of_acceptors_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
280 
285 void number_of_acceptors_deinit(UDF_INIT *initid);
286 
297 longlong number_of_acceptors(UDF_INIT *initid, UDF_ARGS *args, char *is_null, char *error);
298 
306 my_bool number_of_donors_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
307 
312 void number_of_donors_deinit(UDF_INIT *initid);
313 
324 longlong number_of_donors(UDF_INIT *initid, UDF_ARGS *args, char *is_null, char *error);
325 
333 my_bool molpsa_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
334 
339 void molpsa_deinit(UDF_INIT *initid);
340 
351 double molpsa(UDF_INIT *initid, UDF_ARGS *args, char *is_null, char *error);
352 
360 my_bool molmr_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
361 
366 void molmr_deinit(UDF_INIT *initid);
367 
378 double molmr(UDF_INIT *initid, UDF_ARGS *args, char *is_null, char *error);
379 
387 my_bool mollogp_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
388 
393 void mollogp_deinit(UDF_INIT *initid);
394 
405 double mollogp(UDF_INIT *initid, UDF_ARGS *args, char *is_null, char *error);
406 
414 my_bool is_2D_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
415 
420 void is_2D_deinit(UDF_INIT *initid);
421 
432 longlong is_2D(UDF_INIT *initid, UDF_ARGS *args, char *is_null, char *error);
433 
441 my_bool is_3D_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
442 
447 void is_3D_deinit(UDF_INIT *initid);
448 
459 longlong is_3D(UDF_INIT *initid, UDF_ARGS *args, char *is_null, char *error);
460 
468 my_bool is_chiral_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
469 
474 void is_chiral_deinit(UDF_INIT *initid);
475 
486 longlong is_chiral(UDF_INIT *initid, UDF_ARGS *args, char *is_null, char *error);
487 
495 my_bool number_of_rings_init(UDF_INIT *initid, UDF_ARGS *args, char *message);
496 
501 void number_of_rings_deinit(UDF_INIT *initid);
502 
513 longlong number_of_rings(UDF_INIT *initid, UDF_ARGS *args, char *is_null, char *error);
514 
515 #endif /* HAVE_DLOPEN */
516 
517 #endif /* __PROPERTY_H */
518