rino 0.1.0

data/ext/src/e_inchi_atom.c

@@ -0,0 +1,75 @@
+/*
+ * International Union of Pure and Applied Chemistry (IUPAC)
+ * International Chemical Identifier (InChI)
+ * Version 1
+ * Software version 1.00
+ * April 13, 2005
+ * Developed at NIST
+ */
+
+#include <stdio.h>
+#include <string.h>
+
+#include "e_mode.h"
+#include "inchi_api.h"
+#include "e_inchi_atom.h"
+#include "e_ichisize.h"
+#include "e_util.h"
+/******************************************************************************************************/
+void e_FreeInchi_Atom( inchi_Atom **at )
+{
+    if ( at && *at ) {
+        e_inchi_free( *at );
+        *at = NULL;
+    }
+}
+/******************************************************************************************************/
+void e_FreeInchi_Stereo0D( inchi_Stereo0D **stereo0D )
+{
+    if ( stereo0D && *stereo0D ) {
+        e_inchi_free( *stereo0D );
+        *stereo0D = NULL;
+    }
+}
+/******************************************************************************************************/
+inchi_Atom *e_CreateInchi_Atom( int num_atoms )
+{
+   inchi_Atom *p = (inchi_Atom* ) e_inchi_calloc(num_atoms, sizeof(inchi_Atom) );
+   return p;
+}
+/******************************************************************************************************/
+inchi_Stereo0D *e_CreateInchi_Stereo0D( int num_stereo0D )
+{
+   return (inchi_Stereo0D* ) e_inchi_calloc(num_stereo0D, sizeof(inchi_Stereo0D) );
+}
+/******************************************************************************************************/
+void e_FreeInchi_Input( inchi_Input *inp_at_data )
+{
+    e_FreeInchi_Atom( &inp_at_data->atom );
+    e_FreeInchi_Stereo0D( &inp_at_data->stereo0D );
+    memset( inp_at_data, 0, sizeof(*inp_at_data) );
+}
+/*********************************************************/
+int e_RemoveRedundantNeighbors( inchi_Input *inp_at_data )
+{
+    int i, j, k;
+    inchi_Atom *at        = inp_at_data->atom;
+    int         num_atoms = inp_at_data->num_atoms;
+    for ( i = 0; i < num_atoms; i ++ ) {
+        for ( j = k = 0; j < at[i].num_bonds; j ++ ) {
+            if (  at[i].neighbor[j] < i ) {
+                at[i].neighbor[k]    = at[i].neighbor[j];
+                at[i].bond_type[k]   = at[i].bond_type[j];
+                at[i].bond_stereo[k] = at[i].bond_stereo[j];
+                k ++;
+            }
+        }
+        for ( j = k; j < at[i].num_bonds; j ++ ) {
+            at[i].neighbor[j]    = 0;
+            at[i].bond_type[j]   = 0;
+            at[i].bond_stereo[j] = 0;
+        }
+        at[i].num_bonds = k;
+    }
+    return 0;
+}

data/ext/src/e_inchi_atom.h

@@ -0,0 +1,33 @@
+/*
+ * International Union of Pure and Applied Chemistry (IUPAC)
+ * International Chemical Identifier (InChI)
+ * Version 1
+ * Software version 1.00
+ * April 13, 2005
+ * Developed at NIST
+ */
+
+#ifndef __INCHI_ATOM_H__
+#define __INCHI_ATOM_H__
+
+#ifndef INCHI_ALL_CPP
+#ifdef __cplusplus
+extern "C" {
+#endif
+#endif
+
+void           e_FreeInchi_Atom( inchi_Atom **at );
+void           e_FreeInchi_Stereo0D( inchi_Stereo0D **stereo0D );
+inchi_Atom     *e_CreateInchi_Atom( int num_atoms );
+inchi_Stereo0D *e_CreateInchi_Stereo0D( int num_stereo0D );
+void           e_FreeInchi_Input( inchi_Input *inp_at_data );
+int            e_RemoveRedundantNeighbors( inchi_Input *inp_at_data );
+
+#ifndef INCHI_ALL_CPP
+#ifdef __cplusplus
+}
+#endif
+#endif
+
+
+#endif /* __INCHI_ATOM_H__ */

data/ext/src/e_inpdef.h

@@ -0,0 +1,41 @@
+/*
+ * International Union of Pure and Applied Chemistry (IUPAC)
+ * International Chemical Identifier (InChI)
+ * Version 1
+ * Software version 1.00
+ * April 13, 2005
+ * Developed at NIST
+ */
+
+/* input/output format */
+#ifndef __INPDEF_H__
+#define __INPDEF_H__
+
+
+/* BILLY 8/6/04 */
+#ifndef INCHI_ALL_CPP
+#ifdef __cplusplus
+extern "C" {
+#endif
+#endif
+
+int e_MolfileToInchi_Input( FILE *inp_molfile, inchi_Input *orig_at_data, int bMergeAllInputStructures,
+                       int bDoNotAddH, int bAllowEmptyStructure,
+                       const char *pSdfLabel, char *pSdfValue, long *lSdfId,
+                       long *lMolfileNumber, INCHI_MODE *pInpAtomFlags, int *err, char *pStrErr );
+int e_INChIToInchi_Input( FILE *inp_molfile, inchi_Input *orig_at_data, int bMergeAllInputStructures,
+                       int bDoNotAddH, INPUT_TYPE nInputType,
+                       char *pSdfLabel, char *pSdfValue, long *lSdfId, INCHI_MODE *pInpAtomFlags,
+                       int *err, char *pStrErr );
+
+int e_CopyMOLfile(FILE *inp_file, long fPtrStart, long fPtrEnd, FILE *prb_file, long nNumb);
+
+
+/* BILLY 8/6/04 */
+#ifndef INCHI_ALL_CPP
+#ifdef __cplusplus
+}
+#endif
+#endif
+
+#endif  /* __INPDEF_H__ */