/*
* Copyright 2009-2019 The VOTCA Development Team
* (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License")
*
* You may not use this file except in compliance with the License.
* You may obtain a copy of the License at
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*
*/
#include <iostream>
#include <stdio.h>
#include <stdlib.h>
#include <string>
#include <votca/tools/property.h>
#include <votca/xtp/qmtool.h>
#include <votca/xtp/toolfactory.h>
#include <votca/xtp/version.h>
#include <votca/xtp/xtpapplication.h>
using namespace std;
using namespace votca;
class XtpTools : public xtp::XtpApplication {
public:
XtpTools() = default;
~XtpTools() override = default;
string ProgramName() override { return "xtp_tools"; }
void HelpText(ostream& out) override {
out << "Runs excitation/charge transport tools" << endl;
}
void SetTool(xtp::QMTool* tool) {
_tool = std::unique_ptr<xtp::QMTool>(tool);
}
void Initialize() override;
bool EvaluateOptions() override;
void Run(void) override;
void BeginEvaluate(Index nThreads);
bool Evaluate();
private:
tools::Property _options;
std::unique_ptr<xtp::QMTool> _tool;
};
namespace propt = boost::program_options;
void XtpTools::Initialize() {
xtp::QMToolFactory::RegisterAll();
xtp::XtpApplication::Initialize();
// Tools-related
AddProgramOptions("Tools")("execute,e", propt::value<string>(),
"List of tools separated by ',' or ' '");
AddProgramOptions("Tools")("list,l", "Lists all available tools");
AddProgramOptions("Tools")("description,d", propt::value<string>(),
"Short description of a tool");
// Options-related
AddProgramOptions()("nthreads,t", propt::value<Index>()->default_value(1),
" number of threads to create");
}
bool XtpTools::EvaluateOptions() {
string helpdir = "xtp/xml";
if (OptionsMap().count("list")) {
cout << "Available XTP tools: \n";
for (const auto& tool : xtp::QMTools().getObjects()) {
PrintDescription(std::cout, tool.first, helpdir, Application::HelpShort);
}
StopExecution();
return true;
}
if (OptionsMap().count("description")) {
CheckRequired("description", "no tool is given");
tools::Tokenizer tok(OptionsMap()["description"].as<string>(), " ,\n\t");
// loop over the names in the description string
for (const std::string& n : tok) {
// loop over tools
bool printerror = true;
for (const auto& tool : xtp::QMTools().getObjects()) {
if (n.compare(tool.first) == 0) {
PrintDescription(std::cout, tool.first, helpdir,
Application::HelpLong);
printerror = false;
break;
}
}
if (printerror) {
cout << "Tool " << n << " does not exist\n";
}
}
StopExecution();
return true;
}
CheckRequired("execute", "Nothing to do here: Abort.");
CheckRequired("options", "Please provide an xml file with tool options");
tools::Tokenizer xtools(OptionsMap()["execute"].as<string>(), " ,\n\t");
std::vector<std::string> calc_string = xtools.ToVector();
if (calc_string.size() != 1) {
throw std::runtime_error(
"You can only run one calculator at the same time.");
}
bool found_calc = false;
for (const auto& tool : xtp::QMTools().getObjects()) {
if (calc_string[0].compare(tool.first) == 0) {
cout << " This is a XTP app" << endl;
this->SetTool(xtp::QMTools().Create(calc_string[0]));
found_calc = true;
break;
}
}
if (!found_calc) {
cout << "Tool " << calc_string[0] << " does not exist\n";
StopExecution();
} else {
cout << "Registered " << calc_string[0] << endl;
}
return 1;
}
void XtpTools::Run() {
string optionsFile = _op_vm["options"].as<string>();
_options.LoadFromXML(optionsFile);
Index nThreads = OptionsMap()["nthreads"].as<Index>();
std::string name = ProgramName();
if (VersionString() != "") {
name = name + ", version " + VersionString();
}
xtp::HelpTextHeader(name);
cout << "Initializing tool " << endl;
BeginEvaluate(nThreads);
cout << "Evaluating tool " << endl;
Evaluate();
}
void XtpTools::BeginEvaluate(Index nThreads = 1) {
cout << "... " << _tool->Identify() << " " << flush;
_tool->setnThreads(nThreads);
_tool->Initialize(_options);
cout << endl;
}
bool XtpTools::Evaluate() {
cout << "... " << _tool->Identify() << " " << flush;
_tool->Evaluate();
cout << endl;
return true;
}
int main(int argc, char** argv) {
XtpTools xtpapp;
return xtpapp.Exec(argc, argv);
}