int main (int argc, char **argv)
{
try
{
MailMessage msg;
msg.addRecipient (MailRecipient (MailRecipient::PRIMARY_RECIPIENT,
"*****@*****.**",
"Alice Moralis"));
msg.addRecipient (MailRecipient (MailRecipient::CC_RECIPIENT,
"*****@*****.**",
"Patrick Kilpatrick"));
msg.addRecipient (MailRecipient (MailRecipient::BCC_RECIPIENT,
"*****@*****.**",
"Michael Carmichael"));
msg.setSender ("Roy Kilroy <*****@*****.**>");
msg.setSubject ("Rosetta Code");
msg.setContent ("Sending mail from C++ using POCO C++ Libraries");
SMTPClientSession smtp ("mail.example.com"); // SMTP server name
smtp.login ();
smtp.sendMessage (msg);
smtp.close ();
std::cerr << "Sent mail successfully!" << std::endl;
}
catch (std::exception &e)
{
std::cerr << "failed to send mail: " << e.what() << std::endl;
return EXIT_FAILURE;
}
return EXIT_SUCCESS;
}
void SMTPClientSessionTest::testSendFailed()
{
DialogServer server;
server.addResponse("220 localhost SMTP ready");
server.addResponse("250 Hello localhost");
server.addResponse("250 OK");
server.addResponse("250 OK");
server.addResponse("354 Send data");
server.addResponse("500 Error");
server.addResponse("221 Bye");
SMTPClientSession session("localhost", server.port());
session.login("localhost");
MailMessage message;
message.setSender("*****@*****.**");
message.addRecipient(MailRecipient(MailRecipient::PRIMARY_RECIPIENT, "*****@*****.**", "Jane Doe"));
message.setSubject("Test Message");
message.setContent("Hello\r\nblah blah\r\n\r\nJohn\r\n");
server.clearCommands();
try
{
session.sendMessage(message);
fail("internal error - must throw");
}
catch (SMTPException&)
{
}
session.close();
}
void MailMessageTest::testWrite8Bit()
{
MailMessage message;
MailRecipient r1(MailRecipient::PRIMARY_RECIPIENT, "*****@*****.**", "John Doe");
message.addRecipient(r1);
message.setSubject("Test Message");
message.setSender("*****@*****.**");
message.setContent(
"Hello, world!\r\n"
"This is a test for the MailMessage class.\r\n",
MailMessage::ENCODING_8BIT
);
Timestamp ts(0);
message.setDate(ts);
std::ostringstream str;
message.write(str);
std::string s = str.str();
assert (s ==
"Date: Thu, 1 Jan 1970 00:00:00 GMT\r\n"
"Content-Type: text/plain\r\n"
"Subject: Test Message\r\n"
"From: [email protected]\r\n"
"Content-Transfer-Encoding: 8bit\r\n"
"To: John Doe <*****@*****.**>\r\n"
"\r\n"
"Hello, world!\r\n"
"This is a test for the MailMessage class.\r\n"
);
}
void MailMessageTest::testWriteBase64()
{
MailMessage message;
MailRecipient r1(MailRecipient::PRIMARY_RECIPIENT, "*****@*****.**", "John Doe");
message.addRecipient(r1);
message.setSubject("Test Message");
message.setSender("*****@*****.**");
message.setContent(
"Hello, world!\r\n"
"This is a test for the MailMessage class.\r\n",
MailMessage::ENCODING_BASE64
);
Timestamp ts(0);
message.setDate(ts);
std::ostringstream str;
message.write(str);
std::string s = str.str();
assert (s ==
"Date: Thu, 1 Jan 1970 00:00:00 GMT\r\n"
"Content-Type: text/plain\r\n"
"Subject: Test Message\r\n"
"From: [email protected]\r\n"
"Content-Transfer-Encoding: base64\r\n"
"To: John Doe <*****@*****.**>\r\n"
"\r\n"
"SGVsbG8sIHdvcmxkIQ0KVGhpcyBpcyBhIHRlc3QgZm9yIHRoZSBNYWlsTWVzc2FnZSBjbGFz\r\n"
"cy4NCg=="
);
}
void SendMail::sendMessage(const std::string& content)
{
try {
const Poco::Util::AbstractConfiguration* config = Poco::Util::Application::instance().config().createView("ion.mail");
MailMessage message;
message.setSender(config->getString("sender"));
message.addRecipient(MailRecipient(MailRecipient::PRIMARY_RECIPIENT, config->getString("recipient")));
message.setSubject(MailMessage::encodeWord(config->getString("subject"), "UTF-8"));
message.setContentType("text/plain; charset=UTF-8");
message.addContent(new Poco::Net::StringPartSource(content));
Poco::Net::SocketAddress address(config->getString("host"), config->getInt("port"));
Poco::SharedPtr<Poco::Net::StreamSocket> socket(nullptr);
if (config->getBool("ssl")) {
socket = new Poco::Net::SecureStreamSocket(address);
}
else {
socket = new Poco::Net::StreamSocket(address);
}
_logger.debug("Connecting to %s", address.toString());
SMTPClientSession session(*socket);
session.login(getLoginMethod(config->getString("loginmethod")), config->getString("user"), config->getString("password"));
session.sendMessage(message);
session.close();
_logger.debug("Message sent");
}
catch (Poco::Exception& ex) {
_logger.error(ex.displayText());
throw;
}
}
void MailMessageTest::testWriteMultiPart()
{
MailMessage message;
MailRecipient r1(MailRecipient::PRIMARY_RECIPIENT, "*****@*****.**", "John Doe");
message.addRecipient(r1);
message.setSubject("Test Message");
message.setSender("*****@*****.**");
Timestamp ts(0);
message.setDate(ts);
message.addContent(new StringPartSource("Hello World!\r\n", "text/plain"), MailMessage::ENCODING_8BIT);
StringPartSource* pSPS = new StringPartSource("This is some binary data. Really.", "application/octet-stream", "sample.dat");
pSPS->headers().set("Content-ID", "abcd1234");
message.addAttachment("sample", pSPS);
assert (message.isMultipart());
std::ostringstream str;
message.write(str);
std::string s = str.str();
std::string rawMsg(
"Date: Thu, 1 Jan 1970 00:00:00 GMT\r\n"
"Content-Type: multipart/mixed; boundary=$\r\n"
"Subject: Test Message\r\n"
"From: [email protected]\r\n"
"To: John Doe <*****@*****.**>\r\n"
"Mime-Version: 1.0\r\n"
"\r\n"
"--$\r\n"
"Content-Type: text/plain\r\n"
"Content-Transfer-Encoding: 8bit\r\n"
"Content-Disposition: inline\r\n"
"\r\n"
"Hello World!\r\n"
"\r\n"
"--$\r\n"
"Content-ID: abcd1234\r\n"
"Content-Type: application/octet-stream; name=sample\r\n"
"Content-Transfer-Encoding: base64\r\n"
"Content-Disposition: attachment; filename=sample.dat\r\n"
"\r\n"
"VGhpcyBpcyBzb21lIGJpbmFyeSBkYXRhLiBSZWFsbHku\r\n"
"--$--\r\n"
);
std::string::size_type p1 = s.find('=') + 1;
std::string::size_type p2 = s.find('\r', p1);
std::string boundary(s, p1, p2 - p1);
std::string msg;
for (std::string::const_iterator it = rawMsg.begin(); it != rawMsg.end(); ++it)
{
if (*it == '$')
msg += boundary;
else
msg += *it;
}
assert (s == msg);
}
void MailMessageTest::testWriteQP()
{
MailMessage message;
MailRecipient r1(MailRecipient::PRIMARY_RECIPIENT, "*****@*****.**", "John Doe");
MailRecipient r2(MailRecipient::CC_RECIPIENT, "*****@*****.**", "Jane Doe");
MailRecipient r3(MailRecipient::BCC_RECIPIENT, "*****@*****.**", "Frank Foo");
MailRecipient r4(MailRecipient::BCC_RECIPIENT, "*****@*****.**", "Bernie Bar");
message.addRecipient(r1);
message.addRecipient(r2);
message.addRecipient(r3);
message.addRecipient(r4);
message.setSubject("Test Message");
message.setSender("*****@*****.**");
message.setContent(
"Hello, world!\r\n"
"This is a test for the MailMessage class.\r\n"
"To test the quoted-printable encoding, we'll put an extra long line here. This should be enough.\r\n"
"And here is some more =fe.\r\n"
);
Timestamp ts(0);
message.setDate(ts);
assert (!message.isMultipart());
std::ostringstream str;
message.write(str);
std::string s = str.str();
assert (s ==
"Date: Thu, 1 Jan 1970 00:00:00 GMT\r\n"
"Content-Type: text/plain\r\n"
"Subject: Test Message\r\n"
"From: [email protected]\r\n"
"Content-Transfer-Encoding: quoted-printable\r\n"
"To: John Doe <*****@*****.**>\r\n"
"CC: Jane Doe <*****@*****.**>\r\n"
"\r\n"
"Hello, world!\r\n"
"This is a test for the MailMessage class.\r\n"
"To test the quoted-printable encoding, we'll put an extra long line here. T=\r\n"
"his should be enough.\r\n"
"And here is some more =3Dfe.\r\n"
);
}
void SMTPChannel::log(const Message& msg)
{
try
{
MailMessage message;
message.setSender(_sender);
message.addRecipient(MailRecipient(MailRecipient::PRIMARY_RECIPIENT, _recipient));
message.setSubject("Log Message from " + _sender);
std::stringstream content;
content << "Log Message\r\n"
<< "===========\r\n\r\n"
<< "Host: " << Environment::nodeName() << "\r\n"
<< "Logger: " << msg.getSource() << "\r\n";
if (_local)
{
DateTime dt(msg.getTime());
content << "Timestamp: " << DateTimeFormatter::format(LocalDateTime(dt), DateTimeFormat::RFC822_FORMAT) << "\r\n";
}
else
content << "Timestamp: " << DateTimeFormatter::format(msg.getTime(), DateTimeFormat::RFC822_FORMAT) << "\r\n";
content << "Priority: " << NumberFormatter::format(msg.getPriority()) << "\r\n"
<< "Process ID: " << NumberFormatter::format(msg.getPid()) << "\r\n"
<< "Thread: " << msg.getThread() << " (ID: " << msg.getTid() << ")\r\n"
<< "Message text: " << msg.getText() << "\r\n\r\n";
message.addContent(new StringPartSource(content.str()));
if (!_attachment.empty())
{
{
Poco::FileInputStream fis(_attachment, std::ios::in | std::ios::binary | std::ios::ate);
if (fis.good())
{
int size = fis.tellg();
char* pMem = new char [size];
fis.seekg(std::ios::beg);
fis.read(pMem, size);
message.addAttachment(_attachment, new StringPartSource(std::string(pMem, size), _type, _attachment));
delete [] pMem;
}
}
if (_delete) File(_attachment).remove();
}
SMTPClientSession session(_mailHost);
session.login();
session.sendMessage(message);
session.close();
}
catch (Exception&)
{
if (_throw) throw;
}
}
int main(int argc, char** argv)
{
SSLInitializer sslInitializer;
if (argc < 4)
{
Path p(argv[0]);
std::cerr << "usage: " << p.getBaseName() << " <mailhost> <sender> <recipient> [<username> <password>]" << std::endl;
std::cerr << " Send an email greeting from <sender> to <recipient>," << std::endl;
std::cerr << " using a secure connection to the SMTP server at <mailhost>." << std::endl;
return 1;
}
std::string mailhost(argv[1]);
std::string sender(argv[2]);
std::string recipient(argv[3]);
std::string username(argc >= 5 ? argv[4] : "");
std::string password(argc >= 6 ? argv[5] : "");
try
{
// Note: we must create the passphrase handler prior Context
SharedPtr<InvalidCertificateHandler> pCert = new ConsoleCertificateHandler(false); // ask the user via console
Context::Ptr pContext = new Context(Context::CLIENT_USE, "", "", "", Context::VERIFY_RELAXED, 9, true, "ALL:!ADH:!LOW:!EXP:!MD5:@STRENGTH");
SSLManager::instance().initializeClient(0, pCert, pContext);
MailMessage message;
message.setSender(sender);
message.addRecipient(MailRecipient(MailRecipient::PRIMARY_RECIPIENT, recipient));
message.setSubject("Hello from the POCO C++ Libraries");
std::string content;
content += "Hello ";
content += recipient;
content += ",\r\n\r\n";
content += "This is a greeting from the POCO C++ Libraries.\r\n\r\n";
std::string logo(reinterpret_cast<const char*>(PocoLogo), sizeof(PocoLogo));
message.addContent(new StringPartSource(content));
message.addAttachment("logo", new StringPartSource(logo, "image/gif"));
SecureSMTPClientSession session(mailhost);
session.login();
session.startTLS(pContext);
if (!username.empty())
{
session.login(SMTPClientSession::AUTH_LOGIN, username, password);
}
session.sendMessage(message);
session.close();
}
catch (Exception& exc)
{
std::cerr << exc.displayText() << std::endl;
return 1;
}
return 0;
}
void MailMessageTest::testWriteManyRecipients()
{
MailMessage message;
MailRecipient r1(MailRecipient::PRIMARY_RECIPIENT, "*****@*****.**", "John Doe");
MailRecipient r2(MailRecipient::PRIMARY_RECIPIENT, "*****@*****.**", "Jane Doe");
MailRecipient r3(MailRecipient::PRIMARY_RECIPIENT, "*****@*****.**", "Frank Foo");
MailRecipient r4(MailRecipient::PRIMARY_RECIPIENT, "*****@*****.**", "Bernie Bar");
MailRecipient r5(MailRecipient::PRIMARY_RECIPIENT, "*****@*****.**", "Joe Spammer");
message.addRecipient(r1);
message.addRecipient(r2);
message.addRecipient(r3);
message.addRecipient(r4);
message.addRecipient(r5);
message.setSubject("Test Message");
message.setSender("*****@*****.**");
message.setContent(
"Hello, world!\r\n"
"This is a test for the MailMessage class.\r\n",
MailMessage::ENCODING_8BIT
);
Timestamp ts(0);
message.setDate(ts);
std::ostringstream str;
message.write(str);
std::string s = str.str();
assert (s ==
"Date: Thu, 1 Jan 1970 00:00:00 GMT\r\n"
"Content-Type: text/plain\r\n"
"Subject: Test Message\r\n"
"From: [email protected]\r\n"
"Content-Transfer-Encoding: 8bit\r\n"
"To: John Doe <*****@*****.**>, Jane Doe <*****@*****.**>, \r\n"
"\tFrank Foo <*****@*****.**>, Bernie Bar <*****@*****.**>, \r\n"
"\tJoe Spammer <*****@*****.**>\r\n"
"\r\n"
"Hello, world!\r\n"
"This is a test for the MailMessage class.\r\n"
);
}
void SMTPClientSessionTest::testSend()
{
DialogServer server;
server.addResponse("220 localhost SMTP ready");
server.addResponse("250 Hello localhost");
server.addResponse("250 OK");
server.addResponse("250 OK");
server.addResponse("354 Send data");
server.addResponse("250 OK");
server.addResponse("221 Bye");
SMTPClientSession session("localhost", server.port());
session.login("localhost");
MailMessage message;
message.setSender("*****@*****.**");
message.addRecipient(MailRecipient(MailRecipient::PRIMARY_RECIPIENT, "*****@*****.**", "Jane Doe"));
message.setSubject("Test Message");
message.setContent("Hello\r\nblah blah\r\n\r\nJohn\r\n");
server.clearCommands();
session.sendMessage(message);
std::string cmd = server.popCommandWait();
assert (cmd == "MAIL FROM: <*****@*****.**>");
cmd = server.popCommandWait();
assert (cmd == "RCPT TO: <*****@*****.**>");
cmd = server.popCommandWait();
assert (cmd == "DATA");
cmd = server.popCommandWait();
assert (cmd.substr(0, 4) == "Date");
cmd = server.popCommandWait();
assert (cmd == "Content-Type: text/plain");
cmd = server.popCommandWait();
assert (cmd == "From: [email protected]");
cmd = server.popCommandWait();
assert (cmd == "Subject: Test Message");
cmd = server.popCommandWait();
assert (cmd == "Content-Transfer-Encoding: quoted-printable");
cmd = server.popCommandWait();
assert (cmd == "To: Jane Doe <*****@*****.**>");
cmd = server.popCommandWait();
assert (cmd == "Hello");
cmd = server.popCommandWait();
assert (cmd == "blah blah");
cmd = server.popCommandWait();
assert (cmd == "John");
cmd = server.popCommandWait();
assert (cmd == ".");
session.close();
}
int main(int argc, char** argv)
{
if (argc != 4)
{
Path p(argv[0]);
std::cerr << "usage: " << p.getBaseName() << " <mailhost> <sender> <recipient>" << std::endl;
std::cerr << " Send an email greeting from <sender> to <recipient>," << std::endl;
std::cerr << " the SMTP server at <mailhost>." << std::endl;
return 1;
}
std::string mailhost(argv[1]);
std::string sender(argv[2]);
std::string recipient(argv[3]);
try
{
MailMessage message;
message.setSender(sender);
message.addRecipient(MailRecipient(MailRecipient::PRIMARY_RECIPIENT, recipient));
message.setSubject("Hello from the POCO C++ Libraries");
std::string content;
content += "Hello ";
content += recipient;
content += ",\r\n\r\n";
content += "This is a greeting from the POCO C++ Libraries.\r\n\r\n";
std::string logo(reinterpret_cast<const char*>(PocoLogo), sizeof(PocoLogo));
message.addContent(new StringPartSource(content));
message.addAttachment("logo", new StringPartSource(logo, "image/gif"));
SMTPClientSession session(mailhost);
session.login();
session.sendMessage(message);
session.close();
}
catch (Exception& exc)
{
std::cerr << exc.displayText() << std::endl;
return 1;
}
return 0;
}
void Test_MailMessage()
{
std::string sender("*****@*****.**");
std::string recipient("*****@*****.**");
std::string subject("Generated email");
std::string content = "Hi ";
content += recipient;
content += ",\n\n";
content += "Have a good day!\n\n";
content += "Regards,\n";
content += "A-Team";
std::string attachment("C:\\DSC.jpg");
MailMessage message;
message.setSender( sender );
message.addRecipient( MailRecipient(MailRecipient::PRIMARY_RECIPIENT, recipient) );
message.setSubject( subject );
message.setContent( content );
message.addAttachment( attachment );
send(message);
}
int main(int argc, char* argv[])
{
// Check the required number of command line arguments.
if (argc != 5)
{
cout << "usr host user pwd jobs_path" << endl;
return 0;
}
// Fetch command line arguments.
const auto host = argv[1];
const auto user = argv[2];
const auto pwd = argv[3];
const path jobs_path = argv[4];
// Connect to host and authenticate user.
DBClientConnection conn;
{
cout << local_time() << "Connecting to " << host << " and authenticating " << user << endl;
string errmsg;
if ((!conn.connect(host, errmsg)) || (!conn.auth("istar", user, pwd, errmsg)))
{
cerr << local_time() << errmsg << endl;
return 1;
}
}
// Initialize constants.
cout << local_time() << "Initializing" << endl;
const auto collection = "istar.usr";
const auto epoch = date(1970, 1, 1);
const size_t num_usrs = 2;
constexpr array<size_t, num_usrs> qn{{ 12, 60 }};
constexpr array<double, num_usrs> qv{{ 1.0 / qn[0], 1.0 / qn[1] }};
const size_t num_references = 4;
const size_t num_subsets = 5;
const array<string, num_subsets> SubsetSMARTS
{{
"[!#1]", // heavy
"[#6+0!$(*~[#7,#8,F]),SH0+0v2,s+0,S^3,Cl+0,Br+0,I+0]", // hydrophobic
"[a]", // aromatic
"[$([O,S;H1;v2]-[!$(*=[O,N,P,S])]),$([O,S;H0;v2]),$([O,S;-]),$([N&v3;H1,H2]-[!$(*=[O,N,P,S])]),$([N;v3;H0]),$([n,o,s;+0]),F]", // acceptor
"[N!H0v3,N!H0+v4,OH+0,SH+0,nH+0]", // donor
}};
// Initialize variables.
array<array<double, qn.back()>, 1> qw;
array<array<double, qn.back()>, 1> lw;
auto q = qw[0];
auto l = lw[0];
// Read ZINC ID file.
const string_array<size_t> zincids("16_zincid.txt");
const auto num_ligands = zincids.size();
// Read SMILES file.
const string_array<size_t> smileses("16_smiles.txt");
assert(smileses.size() == num_ligands);
// Read supplier file.
const string_array<size_t> suppliers("16_supplier.txt");
assert(suppliers.size() == num_ligands);
// Read property files of floating point types and integer types.
const auto zfproperties = read<array<float, 4>>("16_zfprop.f32");
assert(zfproperties.size() == num_ligands);
const auto ziproperties = read<array<int16_t, 5>>("16_ziprop.i16");
assert(ziproperties.size() == num_ligands);
// Open files for subsequent reading.
std::ifstream usrcat_bin("16_usrcat.f64");
stream_array<size_t> ligands("16_ligand.pdbqt");
assert(ligands.size() == num_ligands);
array<vector<double>, 2> scores
{{
vector<double>(num_ligands, 0),
vector<double>(num_ligands, 0)
}};
const auto& u0scores = scores[0];
const auto& u1scores = scores[1];
vector<size_t> scase(num_ligands);
// Enter event loop.
cout << local_time() << "Entering event loop" << endl;
bool sleeping = false;
while (true)
{
// Fetch an incompleted job in a first-come-first-served manner.
if (!sleeping) cout << local_time() << "Fetching an incompleted job" << endl;
BSONObj info;
conn.runCommand("istar", BSON("findandmodify" << "usr" << "query" << BSON("done" << BSON("$exists" << false) << "started" << BSON("$exists" << false)) << "sort" << BSON("submitted" << 1) << "update" << BSON("$set" << BSON("started" << Date_t(duration_cast<std::chrono::milliseconds>(system_clock::now().time_since_epoch()).count())))), info); // conn.findAndModify() is available since MongoDB C++ Driver legacy-1.0.0
const auto value = info["value"];
if (value.isNull())
{
// No incompleted jobs. Sleep for a while.
if (!sleeping) cout << local_time() << "Sleeping" << endl;
sleeping = true;
this_thread::sleep_for(chrono::seconds(10));
continue;
}
sleeping = false;
const auto job = value.Obj();
// Obtain job properties.
const auto _id = job["_id"].OID();
cout << local_time() << "Executing job " << _id.str() << endl;
const auto job_path = jobs_path / _id.str();
const auto format = job["format"].String();
const auto email = job["email"].String();
// Parse the user-supplied ligand.
OBMol obMol;
OBConversion obConversion;
obConversion.SetInFormat(format.c_str());
obConversion.ReadFile(&obMol, (job_path / ("ligand." + format)).string());
const auto num_atoms = obMol.NumAtoms();
// obMol.AddHydrogens(); // Adding hydrogens does not seem to affect SMARTS matching.
// Classify subset atoms.
array<vector<int>, num_subsets> subsets;
for (size_t k = 0; k < num_subsets; ++k)
{
auto& subset = subsets[k];
subset.reserve(num_atoms);
OBSmartsPattern smarts;
smarts.Init(SubsetSMARTS[k]);
smarts.Match(obMol);
for (const auto& map : smarts.GetMapList())
{
subset.push_back(map.front());
}
}
const auto& subset0 = subsets.front();
// Check user-provided ligand validity.
if (subset0.empty())
{
// Record job completion time stamp.
const auto millis_since_epoch = duration_cast<std::chrono::milliseconds>(system_clock::now().time_since_epoch()).count();
conn.update(collection, BSON("_id" << _id), BSON("$set" << BSON("done" << Date_t(millis_since_epoch))));
// Send error notification email.
cout << local_time() << "Sending an error notification email to " << email << endl;
MailMessage message;
message.setSender("usr <*****@*****.**>");
message.setSubject("Your usr job has failed");
message.setContent("Description: " + job["description"].String() + "\nSubmitted: " + to_simple_string(ptime(epoch, boost::posix_time::milliseconds(job["submitted"].Date().millis))) + " UTC\nFailed: " + to_simple_string(ptime(epoch, boost::posix_time::milliseconds(millis_since_epoch))) + " UTC\nReason: failed to parse the provided ligand.");
message.addRecipient(MailRecipient(MailRecipient::PRIMARY_RECIPIENT, email));
SMTPClientSession session("137.189.91.190");
session.login();
session.sendMessage(message);
session.close();
continue;
}
// Calculate the four reference points.
const auto n = subset0.size();
const auto v = 1.0 / n;
array<vector3, num_references> references{};
auto& ctd = references[0];
auto& cst = references[1];
auto& fct = references[2];
auto& ftf = references[3];
for (const auto i : subset0)
{
ctd += obMol.GetAtom(i)->GetVector();
}
ctd *= v;
double cst_dist = numeric_limits<double>::max();
double fct_dist = numeric_limits<double>::lowest();
double ftf_dist = numeric_limits<double>::lowest();
for (const auto i : subset0)
{
const auto& a = obMol.GetAtom(i)->GetVector();
const auto this_dist = a.distSq(ctd);
if (this_dist < cst_dist)
{
cst = a;
cst_dist = this_dist;
}
if (this_dist > fct_dist)
{
fct = a;
fct_dist = this_dist;
}
}
for (const auto i : subset0)
{
const auto& a = obMol.GetAtom(i)->GetVector();
const auto this_dist = a.distSq(fct);
if (this_dist > ftf_dist)
{
ftf = a;
ftf_dist = this_dist;
}
}
// Precalculate the distances between each atom and each reference point.
array<vector<double>, num_references> dista;
for (size_t k = 0; k < num_references; ++k)
{
const auto& reference = references[k];
auto& dists = dista[k];
dists.resize(1 + num_atoms); // OpenBabel atom index starts from 1. dists[0] is dummy.
for (size_t i = 0; i < n; ++i)
{
dists[subset0[i]] = sqrt(obMol.GetAtom(subset0[i])->GetVector().distSq(reference));
}
}
// Calculate USR and USRCAT features of the input ligand.
size_t qo = 0;
for (const auto& subset : subsets)
{
const auto n = subset.size();
for (size_t k = 0; k < num_references; ++k)
{
const auto& distp = dista[k];
vector<double> dists(n);
for (size_t i = 0; i < n; ++i)
{
dists[i] = distp[subset[i]];
}
array<double, 3> m{};
if (n > 2)
{
const auto v = 1.0 / n;
for (size_t i = 0; i < n; ++i)
{
const auto d = dists[i];
m[0] += d;
}
m[0] *= v;
for (size_t i = 0; i < n; ++i)
{
const auto d = dists[i] - m[0];
m[1] += d * d;
}
m[1] = sqrt(m[1] * v);
for (size_t i = 0; i < n; ++i)
{
const auto d = dists[i] - m[0];
m[2] += d * d * d;
}
m[2] = cbrt(m[2] * v);
}
else if (n == 2)
{
m[0] = 0.5 * (dists[0] + dists[1]);
m[1] = 0.5 * fabs(dists[0] - dists[1]);
}
else if (n == 1)
{
m[0] = dists[0];
}
#pragma unroll
for (const auto e : m)
{
q[qo++] = e;
}
}
}
assert(qo == qn.back());
// Compute USR and USRCAT scores.
usrcat_bin.seekg(0);
for (size_t k = 0; k < num_ligands; ++k)
{
usrcat_bin.read(reinterpret_cast<char*>(l.data()), sizeof(l));
double s = 0;
#pragma unroll
for (size_t i = 0, u = 0; u < num_usrs; ++u)
{
#pragma unroll
for (const auto qnu = qn[u]; i < qnu; ++i)
{
s += fabs(q[i] - l[i]);
}
scores[u][k] = s;
}
}
assert(usrcat_bin.tellg() == sizeof(l) * num_ligands);
// Sort ligands by USRCAT score and then by USR score and then by ZINC ID.
iota(scase.begin(), scase.end(), 0);
sort(scase.begin(), scase.end(), [&](const size_t val0, const size_t val1)
{
const auto u1score0 = u1scores[val0];
const auto u1score1 = u1scores[val1];
if (u1score0 == u1score1)
{
const auto u0score0 = u0scores[val0];
const auto u0score1 = u0scores[val1];
if (u0score0 == u0score1)
{
return zincids[val0] < zincids[val1];
}
return u0score0 < u0score1;
}
return u1score0 < u1score1;
});
// Write results.
filtering_ostream log_csv_gz;
log_csv_gz.push(gzip_compressor());
log_csv_gz.push(file_sink((job_path / "log.csv.gz").string()));
log_csv_gz.setf(ios::fixed, ios::floatfield);
log_csv_gz << "ZINC ID,USR score,USRCAT score\n" << setprecision(8);
filtering_ostream ligands_pdbqt_gz;
ligands_pdbqt_gz.push(gzip_compressor());
ligands_pdbqt_gz.push(file_sink((job_path / "ligands.pdbqt.gz").string()));
ligands_pdbqt_gz.setf(ios::fixed, ios::floatfield);
for (size_t t = 0; t < 10000; ++t)
{
const size_t k = scase[t];
const auto zincid = zincids[k].substr(0, 8); // Take another substr() to get rid of the trailing newline.
const auto u0score = 1 / (1 + scores[0][k] * qv[0]);
const auto u1score = 1 / (1 + scores[1][k] * qv[1]);
log_csv_gz << zincid << ',' << u0score << ',' << u1score << '\n';
// Only write conformations of the top ligands to ligands.pdbqt.gz.
if (t >= 1000) continue;
const auto zfp = zfproperties[k];
const auto zip = ziproperties[k];
ligands_pdbqt_gz
<< "MODEL " << '\n'
<< "REMARK 911 " << zincid
<< setprecision(3)
<< ' ' << setw(8) << zfp[0]
<< ' ' << setw(8) << zfp[1]
<< ' ' << setw(8) << zfp[2]
<< ' ' << setw(8) << zfp[3]
<< ' ' << setw(3) << zip[0]
<< ' ' << setw(3) << zip[1]
<< ' ' << setw(3) << zip[2]
<< ' ' << setw(3) << zip[3]
<< ' ' << setw(3) << zip[4]
<< '\n'
<< "REMARK 912 " << smileses[k] // A newline is already included in smileses[k].
<< "REMARK 913 " << suppliers[k] // A newline is already included in suppliers[k].
<< setprecision(8)
<< "REMARK 951 USR SCORE: " << setw(10) << u0score << '\n'
<< "REMARK 952 USRCAT SCORE: " << setw(10) << u1score << '\n'
;
const auto lig = ligands[k];
ligands_pdbqt_gz.write(lig.data(), lig.size());
ligands_pdbqt_gz << "ENDMDL\n";
}
// Update progress.
cout << local_time() << "Setting done time" << endl;
const auto millis_since_epoch = duration_cast<std::chrono::milliseconds>(system_clock::now().time_since_epoch()).count();
conn.update(collection, BSON("_id" << _id), BSON("$set" << BSON("done" << Date_t(millis_since_epoch))));
// Send completion notification email.
cout << local_time() << "Sending a completion notification email to " << email << endl;
MailMessage message;
message.setSender("istar <*****@*****.**>");
message.setSubject("Your usr job has completed");
message.setContent("Description: " + job["description"].String() + "\nSubmitted: " + to_simple_string(ptime(epoch, boost::posix_time::milliseconds(job["submitted"].Date().millis))) + " UTC\nCompleted: " + to_simple_string(ptime(epoch, boost::posix_time::milliseconds(millis_since_epoch))) + " UTC\nResult: http://istar.cse.cuhk.edu.hk/usr/iview/?" + _id.str());
message.addRecipient(MailRecipient(MailRecipient::PRIMARY_RECIPIENT, email));
SMTPClientSession session("137.189.91.190");
session.login();
session.sendMessage(message);
session.close();
}
}
