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pdb2xyz.cpp
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pdb2xyz.cpp
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#include "basic_fun.h"
using namespace std;
void print_help()
{
cout <<
"Converting PDB or PDBx/mmCIF file(s) into xyz format.\n"
"\n"
"Usage: pdb2xyz pdb.pdb > ca.xyz\n"
"\n"
" -dir Convert all chains listed by 'chain_list' under 'chain_folder'.\n"
" Note that the slash is necessary.\n"
" $ pdb2xyz -dir chain_folder/ chain_list\n"
"\n"
" -suffix (Only when -dir is set, default is empty)\n"
" add file name suffix to files listed by chain_list\n"
"\n"
" -atom 4-character atom name used to represent a residue.\n"
" Default is \" C3'\" for RNA/DNA and \" CA \" for proteins\n"
" (note the spaces before and after CA).\n"
"\n"
" -ter Strings to mark the end of a chain\n"
" 3: (default) TER, ENDMDL, END or different chain ID\n"
" 2: ENDMDL, END, or different chain ID\n"
" 1: ENDMDL or END\n"
" 0: end of file\n"
"\n"
" -split Whether to split PDB file into multiple chains\n"
" 0: (default) treat the whole structure as one single chain\n"
" 1: treat each MODEL as a separate chain (-ter should be 0)\n"
" 2: treat each chain as a seperate chain (-ter should be <=1)\n"
"\n"
" -het Whether to read residues marked as 'HETATM' in addition to 'ATOM '\n"
" 0: (default) only align 'ATOM ' residues\n"
" 1: align both 'ATOM ' and 'HETATM' residues\n"
"\n"
" -infmt Input format for chain2\n"
" -1: (default) automatically detect PDB or PDBx/mmCIF format\n"
" 3: PDBx/mmCIF format\n"
<<endl;
exit(EXIT_SUCCESS);
}
int main(int argc, char *argv[])
{
if (argc < 2) print_help();
/**********************/
/* get argument */
/**********************/
string xname = "";
int ter_opt =3; // TER, END, or different chainID
int infmt_opt =-1; // PDB or PDBx/mmCIF format
int split_opt =0; // do not split chain
int het_opt=0; // do not read HETATM residues
string atom_opt ="auto";// use C alpha atom for protein and C3' for RNA
string suffix_opt=""; // set -suffix to empty
string dir_opt =""; // set -dir to empty
vector<string> chain_list; // only when -dir1 is set
int nameIdx = 0;
for(int i = 1; i < argc; i++)
{
if ( !strcmp(argv[i],"-ter") && i < (argc-1) )
{
ter_opt=atoi(argv[i + 1]); i++;
}
else if ( !strcmp(argv[i],"-split") && i < (argc-1) )
{
split_opt=atoi(argv[i + 1]); i++;
}
else if ( !strcmp(argv[i],"-atom") && i < (argc-1) )
{
atom_opt=argv[i + 1]; i++;
}
else if ( !strcmp(argv[i],"-dir") && i < (argc-1) )
{
dir_opt=argv[i + 1]; i++;
}
else if ( !strcmp(argv[i],"-suffix") && i < (argc-1) )
{
suffix_opt=argv[i + 1]; i++;
}
else if ( !strcmp(argv[i],"-infmt") && i < (argc-1) )
{
infmt_opt=atoi(argv[i + 1]); i++;
}
else if ( !strcmp(argv[i],"-het") && i < (argc-1) )
{
het_opt=atoi(argv[i + 1]); i++;
}
else xname=argv[i];
}
if(xname.size()==0||xname=="-h") print_help();
if (suffix_opt.size() && dir_opt.size()==0)
PrintErrorAndQuit("-suffix is only valid if -dir is set");
bool autojustify=(atom_opt=="auto" || atom_opt=="PC4'"); // auto re-pad atom name
if (atom_opt.size()!=4)
PrintErrorAndQuit("ERROR! Atom name must have 4 characters, including space.");
if (split_opt==1 && ter_opt!=0)
PrintErrorAndQuit("-split 1 should be used with -ter 0");
else if (split_opt==2 && ter_opt!=0 && ter_opt!=1)
PrintErrorAndQuit("-split 2 should be used with -ter 0 or 1");
/* parse file list */
if (dir_opt.size()==0)
chain_list.push_back(xname);
else
{
ifstream fp(xname.c_str());
if (! fp.is_open())
{
char message[5000];
sprintf(message, "Can not open file: %s\n", xname.c_str());
PrintErrorAndQuit(message);
}
string line;
while (fp.good())
{
getline(fp, line);
if (! line.size()) continue;
chain_list.push_back(dir_opt+Trim(line)+suffix_opt);
}
fp.close();
line.clear();
}
/* declare previously global variables */
vector<vector<string> >PDB_lines; // text of chain
vector<int> mol_vec; // molecule type of chain
vector<string> chainID_list; // list of chainID1
vector<string> resi_vec; // residue index for chain
int i; // file index
int l; // residue index
int chain_i; // chain index
int xlen; // chain length
int xchainnum; // number of chains in a PDB file
/* loop over file names */
for (i=0;i<chain_list.size();i++)
{
xname=chain_list[i];
xchainnum=get_PDB_lines(xname, PDB_lines, chainID_list, mol_vec,
ter_opt, infmt_opt, atom_opt, autojustify, split_opt, het_opt);
if (!xchainnum)
{
cerr<<"Warning! Cannot parse file: "<<xname
<<". Chain number 0."<<endl;
continue;
}
for (chain_i=0;chain_i<xchainnum;chain_i++)
{
xlen=PDB_lines[chain_i].size();
if (!xlen)
{
cerr<<"Warning! Cannot parse file: "<<xname
<<". Chain length 0."<<endl;
continue;
}
cout<<xlen<<'\n'<<xname.substr(dir_opt.size(),
xname.size()-dir_opt.size()-suffix_opt.size())
<<chainID_list[chain_i];
for (l=0;l<PDB_lines[chain_i].size();l++)
{
cout<<'\n'<<AAmap(PDB_lines[chain_i][l].substr(17,3))<<' '
<<PDB_lines[chain_i][l].substr(30,8)<<' '
<<PDB_lines[chain_i][l].substr(38,8)<<' '
<<PDB_lines[chain_i][l].substr(46,8);
}
cout<<endl;
PDB_lines[chain_i].clear();
} // chain_i
xname.clear();
PDB_lines.clear();
resi_vec.clear();
mol_vec.clear();
} // i
chain_list.clear();
return 0;
}