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root/freemol/branches/sync4pymol12/src/mengine/src/xlogp.c

#	Line 3 | Line 3
3		#include "pcwin.h"
4		#include "pcmod.h"
5
6	<	int get_hybrid(int);
7	<	void message_alert(char *,char *);
8	<	int check_ring1(int);
6	>	static int get_hybrid(int);
7	>	static int check_ring1(int);
8	>	int is_ring31(int);
9	>	int is_ring41(int);
10	>	int is_ring51(int);
11	>	int is_ring61(int);
12
13		void xlogp(float *result)
14		{
#	Line 443 | Line 446
446
447		*result = total + nhydrophobic*0.19F + n13FX*0.08 + n13XX*(-0.26F);
448		}
449	+	// ==================
450	+	// ==================================
451	+	int check_ring1(int ia)
452	+	{
453	+	if (is_ring61(ia)) return TRUE;
454	+	if (is_ring51(ia)) return TRUE;
455	+	if (is_ring31(ia)) return TRUE;
456	+	if (is_ring41(ia)) return TRUE;
457	+	return FALSE;
458	+	}
459	+	/* =============================================== */
460	+	// get hybridization of atom - tetrahedral = 1, planar = 2, linear = 3
461	+	//
462	+	int get_hybrid(int ia)
463	+	{
464	+	int itype;
465	+
466	+	itype = atom[ia].mmx_type;
467	+	if (itype == 2 || itype == 3 || itype == 7 || itype == 9 || itype == 25 ||
468	+	itype == 26 || itype == 29 || itype == 30 || itype == 37 || itype == 38 ||
469	+	itype == 40 || itype == 57 )
470	+	return 2;
471	+	else if (itype == 4 || itype == 10)
472	+	return 3;
473	+	else
474	+	return 1;
475	+	}

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