本文整理汇总了C++中PDB::setLigandsToFind方法的典型用法代码示例。如果您正苦于以下问题：C++ PDB::setLigandsToFind方法的具体用法？C++ PDB::setLigandsToFind怎么用？C++ PDB::setLigandsToFind使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类PDB的用法示例。
在下文中一共展示了PDB::setLigandsToFind方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的C++代码示例。
示例1: processSinglePDBFile
bool processSinglePDBFile(const char* filename,
Options& opts,
ofstream& output_file,
ofstream& pairlistfile,
const char* chains)
{
int numRes1 = opts.residue1.size();
int numRes2 = opts.residue2.size();
// Read in the PDB file
// This function actually reads and stores more information than
// we really need, but the files are relatively small so it isn't
// taking up much RAM (from what I saw, < 5MB each PDB file)
// with a few exceptions
PDB PDBfile_whole(filename, opts.resolution);
if( PDBfile_whole.fail() )
{
//cerr << red << "Error" << reset << ": Parsing PDB file failed!" << endl;
PDBfile_whole.printFailure();
return false;
}
for(unsigned int model=0; model < PDBfile_whole.models.size(); model++)
{
PDB PDBfile = PDBfile_whole.models[model];
PDBfile.filename = PDBfile_whole.filename;
PDBfile.resolution = PDBfile_whole.resolution;
PDBfile.setResiduesToFind(&opts.residue1, &opts.residue2);
if(opts.numLigands)
{
PDBfile.setLigandsToFind(&opts.ligands);
}
PDBfile.populateChains(false);
if( opts.numLigands )
{
PDBfile.findLigands( opts.ligands );
}
//If we're searching for triplets, then do that here
if(opts.triplets == true){
//this triple for loop is set up so that it searches through each
//unique combination of chains. e.g. if there are 3 chains labeled 1, 2, and 3
//it will search through the combinations: 111 112 113 122 123 133 222 223 233 333
for(unsigned int i = 0; i < PDBfile.chains.size(); i++)
{
if(opts.sameChain){
searchTripletInformation(PDBfile,opts,i,i,i,output_file,pairlistfile);
return true;
}
// in the future we may have the below double for loop go through each chain combination.
for(unsigned int j = i; j < PDBfile.chains.size(); j++)
{
for(unsigned int k = j; k < PDBfile.chains.size(); k++)
{
searchTripletInformation(PDBfile,opts,i,j,k,output_file,pairlistfile);
}
}
}
return true; //end here if we're processing triplets
}
// Searching for interations within each chain
for(unsigned int i = 0; i < PDBfile.chains.size(); i++)
{
// Check if we are supposed to look at certain chains
if( chains )
{
if( !strchr(chains,PDBfile.chains[i].id) )
{
continue;
}
}
// if we want to look for interactions between the ith chain
// and each of the other chains, we set the indices to loop
// through all the chains
unsigned int start = 0;
unsigned int end = PDBfile.chains.size();
// otherwise we just set the indices to go through the ith chain
if(opts.sameChain)
{
start = i;
end = i+1;
}
for(unsigned int j = start; j < end; j++)
{
for(int ii = 0; ii < numRes1; ii++)
{
for(int jj = 0; jj < numRes2; jj++)
{
//.........这里部分代码省略.........