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#ifdef RDK_BUILD_THREADSAFE_SSS
//
// Copyright (C) 2020 Shrey Aryan
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include "MultithreadedSDMolSupplier.h"
#include "FileParserUtils.h"
namespace RDKit {
namespace v2 {
namespace FileParsers {
MultithreadedSDMolSupplier::MultithreadedSDMolSupplier(
const std::string &fileName, const Parameters ¶ms,
const MolFileParserParams &parseParams) {
dp_inStream = openAndCheckStream(fileName);
initFromSettings(true, params, parseParams);
POSTCONDITION(dp_inStream, "bad instream");
}
MultithreadedSDMolSupplier::MultithreadedSDMolSupplier(
std::istream *inStream, bool takeOwnership, const Parameters ¶ms,
const MolFileParserParams &parseParams) {
PRECONDITION(inStream, "bad stream");
dp_inStream = inStream;
initFromSettings(takeOwnership, params, parseParams);
POSTCONDITION(dp_inStream, "bad instream");
}
MultithreadedSDMolSupplier::MultithreadedSDMolSupplier() {
dp_inStream = nullptr;
initFromSettings(false, d_params, d_parseParams);
}
void MultithreadedSDMolSupplier::initFromSettings(
bool takeOwnership, const Parameters ¶ms,
const MolFileParserParams &parseParams) {
df_owner = takeOwnership;
d_params = params;
d_parseParams = parseParams;
d_params.numWriterThreads = getNumThreadsToUse(params.numWriterThreads);
d_inputQueue.reset(
new ConcurrentQueue<std::tuple<std::string, unsigned int, unsigned int>>(
d_params.sizeInputQueue));
d_outputQueue.reset(
new ConcurrentQueue<std::tuple<RWMol *, std::string, unsigned int>>(
d_params.sizeOutputQueue));
df_end = false;
d_line = 0;
df_processPropertyLists = true;
}
MultithreadedSDMolSupplier::~MultithreadedSDMolSupplier() {
if (df_owner && dp_inStream) {
delete dp_inStream;
df_owner = false;
dp_inStream = nullptr;
}
}
// ensures that there is a line available to be read
// from the file, implementation identical to the method in
// in ForwardSDMolSupplier
void MultithreadedSDMolSupplier::checkForEnd() {
PRECONDITION(dp_inStream, "no stream");
// we will call it end of file if we have more than 4 contiguous empty lines
// or we reach end of file in the meantime
if (dp_inStream->eof()) {
df_end = true;
return;
}
/*
// we are not at the end of file, check for blank lines
unsigned int numEmpty = 0;
std::string tempStr;
// in case df_end is not set then, reset file pointer
std::streampos holder = dp_inStream->tellg();
if(static_cast<long int>(holder) == -1){ std::cerr << "putan\n";
return;} for (unsigned int i = 0; i < 4; i++) { tempStr =
getLine(dp_inStream); if (dp_inStream->eof()) { df_end = true; break;
}
if (tempStr.find_first_not_of(" \t\r\n") == std::string::npos) {
++numEmpty;
}
}
if (numEmpty == 4) {
df_end = true;
}
// we need to reset the file pointer to read the next record
if (!df_end) {
dp_inStream->clear();
dp_inStream->seekg(holder);
}
*/
}
bool MultithreadedSDMolSupplier::getEnd() const {
PRECONDITION(dp_inStream, "no stream");
return df_end;
}
bool MultithreadedSDMolSupplier::extractNextRecord(std::string &record,
unsigned int &lineNum,
unsigned int &index) {
PRECONDITION(dp_inStream, "no stream");
if (dp_inStream->eof()) {
df_end = true;
return false;
}
std::string currentStr, prevStr;
record = "";
lineNum = d_line;
while (!dp_inStream->eof() && !dp_inStream->fail() &&
((prevStr.find_first_not_of(" \t\r\n") != std::string::npos &&
prevStr.find("M END") != 0) ||
currentStr[0] != '$' || currentStr.substr(0, 4) != "$$$$")) {
prevStr = currentStr;
std::getline(*dp_inStream, currentStr);
record += currentStr + "\n";
++d_line;
if (prevStr.find_first_not_of(" \t\r\n") == std::string::npos &&
currentStr[0] == '$' && currentStr.substr(0, 4) == "$$$$") {
this->checkForEnd();
}
}
index = d_currentRecordId;
++d_currentRecordId;
return true;
}
void MultithreadedSDMolSupplier::readMolProps(RWMol &mol,
std::istringstream &inStream) {
PRECONDITION(inStream, "no stream");
bool hasProp = false;
bool warningIssued = false;
std::string tempStr;
std::string dlabel = "";
std::getline(inStream, tempStr);
// FIX: report files missing the $$$$ marker
while (!inStream.eof() && !inStream.fail() &&
(tempStr[0] != '$' || tempStr.substr(0, 4) != "$$$$")) {
tempStr = strip(tempStr);
if (tempStr != "") {
if (tempStr[0] == '>') { // data header line: start of a data item
// ignore all other crap and seek for for a data label enclosed
// by '<' and '>'
// FIX: "CTfile.pdf" (page 51) says that the data header line does not
// have to contain a data label (instead can have something line field
// id into a MACCS db). But we do not currently know what to do in this
// situation - so ignore such data items for now
hasProp = true;
warningIssued = false;
tempStr.erase(0, 1); // remove the first ">" sign
size_t sl = tempStr.find("<"); // begin datalabel
size_t se = tempStr.find(">"); // end datalabel
if ((sl == std::string::npos) || (se == std::string::npos) ||
(se == (sl + 1))) {
// we either do not have a data label or the label is empty
// no data label ignore until next data item
// i.e. until we hit a blank line
std::getline(inStream, tempStr);
std::string stmp = strip(tempStr);
while (stmp.length() != 0) {
std::getline(inStream, tempStr);
if (inStream.eof()) {
throw FileParseException("End of data field name not found");
}
}
} else {
dlabel = tempStr.substr(sl + 1, se - sl - 1);
// we know the label - now read in the relevant properties
// until we hit a blank line
std::getline(inStream, tempStr);
std::string prop = "";
std::string stmp = strip(tempStr);
int nplines = 0; // number of lines for this property
while (stmp.length() != 0 || tempStr[0] == ' ' ||
tempStr[0] == '\t') {
nplines++;
if (nplines > 1) {
prop += "\n";
}
// take off \r if it's still in the property:
if (tempStr[tempStr.length() - 1] == '\r') {
tempStr.erase(tempStr.length() - 1);
}
prop += tempStr;
// erase tempStr in case the file does not end with a carrier
// return (we will end up in an infinite loop if we don't do
// this and we do not check for EOF in this while loop body)
tempStr.erase();
std::getline(inStream, tempStr);
stmp = strip(tempStr);
}
mol.setProp(dlabel, prop);
if (df_processPropertyLists) {
// apply this as an atom property list if that's appropriate
FileParserUtils::processMolPropertyList(mol, dlabel);
}
}
} else {
if (d_parseParams.strictParsing) {
// at this point we should always be at a line starting with '>'
// following a blank line. If this is not true and df_strictParsing
// is true, then throw an exception, otherwise truncate the rest of
// the data field following the blank line until the next '>' or EOF
// and issue a warning
// FIX: should we be deleting the molecule (which is probably fine)
// because we couldn't read the data ???
throw FileParseException("Problems encountered parsing data fields");
} else {
if (!warningIssued) {
if (hasProp) {
BOOST_LOG(rdWarningLog)
<< "Property <" << dlabel
<< "> will be truncated after the first blank line\n";
} else {
BOOST_LOG(rdWarningLog) << "Spurious data before the first "
"property will be ignored\n";
}
warningIssued = true;
}
}
}
}
std::getline(inStream, tempStr);
}
}
RWMol *MultithreadedSDMolSupplier::processMoleculeRecord(
const std::string &record, unsigned int lineNum) {
PRECONDITION(dp_inStream, "no stream");
std::istringstream inStream(record);
auto res =
v2::FileParsers::MolFromMolDataStream(inStream, lineNum, d_parseParams);
if (res) {
this->readMolProps(*res, inStream);
return res.release();
}
return nullptr;
}
} // namespace FileParsers
} // namespace v2
} // namespace RDKit
#endif
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