/*
* Copyright 2009-2018 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 <stdlib.h>
#include <string>
#include <iostream>
#include <votca/tools/property.h>
#include <votca/xtp/toolfactory.h>
#include <votca/xtp/qmtool.h>
#include <votca/xtp/xtpapplication.h>
#include <stdio.h>
#include <votca/xtp/version.h>
using namespace std;
using namespace votca;
class XtpTools : public xtp::XtpApplication {
public:
XtpTools() {
}
~XtpTools(){
for (auto* tool:_tools){
delete tool;
}
}
string ProgramName() {
return "xtp_tools";
}
void HelpText(ostream &out) {
out << "Runs excitation/charge transport tools" << endl;
}
void AddTool(xtp::QMTool *tool) {
_tools.push_back(tool);
}
void Initialize();
bool EvaluateOptions();
void Run(void);
void BeginEvaluate(int nThreads);
bool Evaluate();
void EndEvaluate();
private:
tools::Property _options;
list< xtp::QMTool* > _tools;
};
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<int>()->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.c_str()) == 0) {
PrintDescription(std::cout, tool.first, helpdir, Application::HelpLong);
printerror = false;
break;
}
}
if (printerror) cout << "Tool " << n << " does not exist\n";
}
StopExecution();
return true;
}
Application::EvaluateOptions();
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");
for (const std::string& n :xtools) {
bool found_calc = false;
for (const auto& tool:xtp::QMTools().getObjects()) {
if (n.compare(tool.first.c_str()) == 0) {
cout << " This is a XTP app" << endl;
this->AddTool(xtp::QMTools().Create(n.c_str()));
found_calc = true;
}
}
if (!found_calc) {
cout << "Tool " << n << " does not exist\n";
StopExecution();
}else{
cout << "Registered " << n << endl;
}
}
return 1;
}
void XtpTools::Run() {
string optionsFile = _op_vm["options"].as<string>();
tools::load_property_from_xml(_options, optionsFile);
int nThreads = OptionsMap()["nthreads"].as<int>();
std::string name = ProgramName();
if (VersionString() != "") name = name + ", version " + VersionString();
xtp::HelpTextHeader(name);
cout << "Initializing tools " << endl;
BeginEvaluate(nThreads);
cout << "Evaluating tools " << endl;
Evaluate();
EndEvaluate();
}
void XtpTools::BeginEvaluate(int nThreads = 1) {
for (xtp::QMTool* tool: _tools) {
cout << "... " << tool->Identify() << " " << flush;
tool->setnThreads(nThreads);
tool->Initialize(&_options);
cout << endl;
}
}
bool XtpTools::Evaluate() {
for (xtp::QMTool* tool: _tools) {
cout << "... " << tool->Identify() << " " << flush;
tool->Evaluate();
cout << endl;
}
return true;
}
void XtpTools::EndEvaluate() {
for (xtp::QMTool* tool: _tools) {
tool->EndEvaluate();
}
}
int main(int argc, char** argv) {
XtpTools xtpapp;
return xtpapp.Exec(argc, argv);
}