rino 0.1.0

data/ext/src/comdef.h

@@ -0,0 +1,148 @@
+/*
+ * International Union of Pure and Applied Chemistry (IUPAC)
+ * International Chemical Identifier (InChI)
+ * Version 1
+ * Software version 1.00
+ * April 13, 2005
+ * Developed at NIST
+ */
+
+/* common definitions -- do not change */
+#ifndef __COMDEF_H__
+#define __COMDEF_H__
+
+#include "ichisize.h"
+
+
+/* SDF treatment */
+#define MAX_SDF_HEADER        64 /* max length of the SDFile data header */
+#define MAX_SDF_VALUE        255 /* max lenght of the SDFile data value */
+
+/* size resrictions */
+#define ATOM_EL_LEN           6  /* length of atom name string including zero termination */
+#define ATOM_INFO_LEN         36 /* inf_ATOM output string ^123Al^+2H12..(+)/999/999/999/999: 32 chars */
+#define MAXVAL                20 /* max number of bonds per atom */
+#define MAX_STEREO_BONDS      3  /* max number of stereogenic bonds per atom */
+#define NUM_H_ISOTOPES        3  /* number of hydrogen isotopes */
+#define ATW_H                 1  /* hydrogen atomic weight */
+
+/* input bond type definition */
+#define MIN_INPUT_BOND_TYPE 1
+#define MAX_INPUT_BOND_TYPE 4
+
+#define BOND_TYPE_SINGLE    1
+#define BOND_TYPE_DOUBLE    2
+#define BOND_TYPE_TRIPLE    3
+#define BOND_TYPE_ALTERN    4
+
+#define STEREO_SNGL_UP       1
+#define STEREO_SNGL_EITHER   4
+#define STEREO_SNGL_DOWN     6
+#define STEREO_DBLE_EITHER   3
+
+
+/* MOlfile */
+#define INPUT_STEREO_SNGL_UP       1
+#define INPUT_STEREO_SNGL_EITHER   4
+#define INPUT_STEREO_SNGL_DOWN     6
+#define INPUT_STEREO_DBLE_EITHER   3
+
+/*
+#define BOND_MARK_ODD      0x10
+#define BOND_MARK_EVEN     0x20
+*/
+#define BOND_MARK_PARITY    0x30
+#define BOND_MARK_HIGHLIGHT 0x40  /* highlight equivalent components */
+
+#define BOND_MARK_ODD      '-'
+#define BOND_MARK_EVEN     '+'
+#define BOND_MARK_UNDF     '?'
+#define BOND_MARK_UNKN     'u'
+#define BOND_MARK_ERR      '*'
+
+#define SALT_DONOR_H      1
+#define SALT_DONOR_Neg    2
+#define SALT_ACCEPTOR     4
+#define SALT_p_DONOR      8  /* >C-SH   */
+#define SALT_p_ACCEPTOR  16  /* >C-S(-) */
+#define SALT_DONOR_ALL     (SALT_DONOR_Neg | SALT_DONOR_H | SALT_p_ACCEPTOR | SALT_p_DONOR)
+#define SALT_DONOR_Neg2    (SALT_DONOR_Neg | SALT_p_ACCEPTOR)
+#define SALT_DONOR_H2      (SALT_DONOR_H   | SALT_p_DONOR)
+#define SALT_DONOR         (SALT_DONOR_Neg | SALT_DONOR_H)
+
+#define SALT_SELECTED    32
+
+/* radical definitions */
+#define RADICAL_SINGLET 1
+#define RADICAL_DOUBLET 2
+#define RADICAL_TRIPLET 3
+
+/* metal definition */
+#define METAL           1          /* definition of an element: lowest valence */
+#define METAL2          3          /* definition of an element: lowest and next to it valence */
+#define IS_METAL        3          /* metal bitmap */
+/* isotopic shift */
+#define ZERO_ATW_DIFF        127   /* mark mass of the most abundant isotope */
+
+/* other types */
+
+#define UCINT  (int)(unsigned char)
+
+#ifndef INCHI_US_CHAR_DEF
+typedef signed char   S_CHAR;
+typedef unsigned char U_CHAR;
+#define INCHI_US_CHAR_DEF
+#endif
+
+#ifndef INCHI_US_SHORT_DEF
+typedef signed short   S_SHORT;
+typedef unsigned short U_SHORT;
+#define INCHI_US_SHORT_DEF
+#endif
+
+/* BILLY 8/6/04 */
+#ifndef INCHI_ALL_CPP
+#ifdef __cplusplus
+extern "C" {
+#endif
+#endif
+
+#define STR_ERR_LEN 256
+int AddMOLfileError( char *pStrErr, const char *szMsg );
+
+/* allocator */
+#ifndef inchi_malloc
+void *inchi_malloc(size_t c);
+#endif
+#ifndef inchi_calloc
+void *inchi_calloc(size_t c, size_t n);
+#endif
+#ifndef inchi_free
+void inchi_free(void *p);
+#endif
+
+/* output */
+int my_fprintf( INCHI_FILE* f, const char* lpszFormat, ... );
+int inchi_print( INCHI_FILE* f, const char* lpszFormat, ... );
+int inchi_print_nodisplay( INCHI_FILE* f, const char* lpszFormat, ... );
+/* sorting etc */
+void swap ( char *a, char *b, size_t width );
+int insertions_sort( void *base, size_t num, size_t width, int ( *compare )(const void *e1, const void *e2 ) );
+int insertions_sort_AT_NUMBERS( AT_NUMB *base, int num, int ( *compare )(const void *e1, const void *e2 ) );
+
+
+#define MOLFILE_ERR_FIN(err, new_err, err_fin, msg) \
+        if ( !(err) && (new_err) ) { (err) = (new_err);} AddMOLfileError(pStrErr, (msg)); goto err_fin
+#define MOLFILE_ERR_SET(err, new_err, msg) \
+        if ( !(err) && (new_err) ) { (err) = (new_err);} AddMOLfileError(pStrErr, (msg))
+
+
+/* BILLY 8/6/04 */
+#ifndef INCHI_ALL_CPP
+#ifdef __cplusplus
+}
+#endif
+#endif
+
+#endif  /* __COMDEF_H__ */
+