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root/freemol/branches/sync4pymol12/src/mengine/src/pcmwin2.c

#	Line 29 | Line 29
29		nhadd();
30		hcoord();
31		hdel(1);
32	–	} else if (field.type == AMBER)
33	–	{
34	–	nhadd();
35	–	hcoord();
36	–	hdel(1);
37	–	} else if (field.type == OPLSAA)
38	–	{
39	–	nhadd();
40	–	hcoord();
41	–	hdel(1);
32		} else if (field.type == MMFF94)
33		{
34		nhadd();
#	Line 51 | Line 41
41		hcoord();
42		}
43		type();
54	–	generate_bonds();
55	–
44		}
45	<
45	>	// ========================
46		void nhadd()
47		{
48		int i, i1, ik, im, it, itads, j, jk, nhadds, newatom;
#	Line 107 | Line 95
95		for( im = 1; im <= nhadds; im++ )
96		{
97		newatom = make_atom(5,0.F,0.F,0.F,"H");
98	<	set_atomdata(newatom,5,5,5,34,29);
98	>	set_atomdata(newatom,5,5,5);
99		if (newatom == -1)
100		{
101		message_alert("Error in nhadd newatom = -1","Error");
#	Line 167 | Line 155
155		for( i1 = 1; i1 <= nhadds; i1++ )
156		{
157		newatom = make_atom(20, 0.F,0.F,0.F,"");
158	<	set_atomdata(newatom,20,0,0,0,0);
158	>	set_atomdata(newatom,20,0,0);
159		make_bond(i,newatom,1);
160		}
161		}
#	Line 740 | Line 728
728		continue;
729		}
730		reseq();
743	–	generate_bonds();
731		return;
732		}
733		/* --------------------------  */
#	Line 812 | Line 799
799		atom[i].type = atom[iplus].type;
800		atom[i].mmx_type = atom[iplus].mmx_type;
801		atom[i].mm3_type = atom[iplus].mm3_type;
815	–	atom[i].amber_type = atom[iplus].amber_type;
802		atom[i].mmff_type = atom[iplus].mmff_type;
803		atom[i].atomnum = atom[iplus].atomnum;
804		atom[i].formal_charge = atom[iplus].formal_charge;
#	Line 837 | Line 823
823		atom[iplus].tclass = 0;
824		atom[iplus].mmx_type = 0;
825		atom[iplus].mm3_type = 0;
840	–	atom[iplus].amber_type = 0;
826		atom[iplus].mmff_type = 0;
827		atom[iplus].atomnum = 0;
828		atom[iplus].formal_charge = 0;

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