basic.c

药物开发中的基于结构的从头设计代码

# include "link.h"

Atom::Atom()
{
	int i;

	id=0; valid=0; part=1;

	num_neib=num_nonh=0;
	for(i=0;i<10;i++) neib[i]=0;

	strcpy(name,"Un"); strcpy(type,"Un"); strcpy(xtype,"Un");

	coor[0]=coor[1]=coor[2]=0.000;
	root[0]=root[1]=root[2]=0.000;

	r=0.000; eps=0.000; weight=0;
	R=0.000; logp=0.000; strcpy(hb,"");
	ring=0;	score=0.000;
}

Atom::~Atom()
{
	// deconstructor
}

void Atom::Show_Content() const
{
	printf("Atom: ");
	printf("%d ",id);
	printf("%s ",name);
	printf("%s ",type);
	printf("%s ",xtype);
	printf("%8.3f ",coor[0]);
	printf("%8.3f ",coor[1]);
	printf("%8.3f ",coor[2]);
	printf("%4.2f ",r);
	printf("%4.2f ",R);
	printf("%5.2f ",logp);
	printf("<%d> ",part);
	printf("%2s ",hb);
	printf("\n");

	return;
}

Bond::Bond()
{
	int i;

	id=0; valid=0; part=1;
	atom_1=atom_2=0;
	strcpy(type,""); length=0.000;
	ring=0;

	num_neib=0;
	for(i=0;i<10;i++) neib[i]=0;
}

Bond::~Bond()
{
	// deconstructor
}

void Bond::Show_Content() const
{
	printf("Bond %s between: %d - %d\n", type, atom_1, atom_2);

	return;
}

Torsion::Torsion()
{
	strcpy(type,"");
	angle=0;
	V=0.000; n=0; S=0;
	e=0.000;
}

Torsion::~Torsion()
{
	// deconstructor
}

void Torsion::Show_Content() const
{
	printf("Torsion %s between:\n", type);
        printf("\tAtom 1\t%d\t%s\t%s\n", atom_1.id, atom_1.name, atom_1.type);
        printf("\tAtom 2\t%d\t%s\t%s\n", atom_2.id, atom_2.name, atom_2.type);
	printf("\tAtom 3\t%d\t%s\t%s\n", atom_3.id, atom_3.name, atom_3.type);
        printf("\tAtom 4\t%d\t%s\t%s\n", atom_4.id, atom_4.name, atom_4.type);

        return;
}

Group::Group()
{
	num_neib=0; num_nonh=0;	num_h=0;
	num_hetero=0; num_pi=0;	num_car=0; num_nar=0;
	db_type=0; valid=0;
}

Group::~Group()
{
	// deconstructor
}

void Group::Show_Content() const
{
	int i;

	printf("Group center:\n");

	center.Show_Content();

	for(i=0;i<num_neib;i++)
		{
		 printf("Neighbor %d\t", i+1);
		 printf("Atom %d\t%s\t%s\tvia Bond %s\n", 
			neib[i].id, neib[i].name, neib[i].type, bond[i].type);
		}

	return;
}