ligand.c

药物开发中的基于结构的从头设计代码

# include "pocket.h"

Ligand::Ligand()
{ 
	num_atom=0; atom=NULL;
}

Ligand::~Ligand()
{
	delete [] atom;
}

void Ligand::Read_From_Mol2(char *filename)
{
	FILE *fp;
	int i;
	char buf[160],head[40];

	if((fp=fopen(filename,"r"))==NULL) Openning_File_Error(filename);

        do 
		{
                 if(fgets(buf,160,fp)!=NULL) sscanf(buf,"%s",head);
                 else Mol2_Format_Error(filename);
                }
        while(strcmp(head,"@<TRIPOS>MOLECULE"));

       	fgets(buf,160,fp); fgets(buf,160,fp);
        sscanf(buf,"%d",&num_atom);

	if(num_atom<=0) Mol2_Format_Error(filename);

	atom=new Latom[num_atom];
	if(atom==NULL) Memory_Allocation_Error();

        do 
                {
                 if(fgets(buf,160,fp)!=NULL) sscanf(buf,"%s",head);
                 else Mol2_Format_Error(filename);
                }
        while(strcmp(head,"@<TRIPOS>ATOM"));

	for(i=0;i<num_atom;i++)
		{
		 fgets(buf,160,fp);
		 sscanf(buf,"%d%s%f%f%f%s", 
			&atom[i].id, 
			 atom[i].name,
			&atom[i].coor[0], 
			&atom[i].coor[1], 
			&atom[i].coor[2], 
			 atom[i].type);
		 atom[i].valid=1;
		}

	fclose(fp);

	return;
}

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

	printf("Number of atoms = %d\n", num_atom);

	for(i=0;i<num_atom;i++)
		{
		 printf("%3d %10s %7.3f %7.3f %7.3f %10s %1d\n", 
			atom[i].id, 
			atom[i].name, 
			atom[i].coor[0], 
			atom[i].coor[1], 
			atom[i].coor[2], 
			atom[i].type, 
			atom[i].valid);
		}

	return;
}