started loader for atom dynamics file

tools/moldyn/moldyn.cpp

+/**
+ * loads atom dynamics file
+ * @author Tobias Weber <tweber@ill.fr>
+ * @date Dec-2019
+ * @license GPLv3, see 'LICENSE' file
+ *
+ * g++ -std=c++17  -I ../../tlibs2 -o moldyn moldyn.cpp
+ */
+
+#include <fstream>
+#include <iostream>
+#include <vector>
+#include <string>
+
+#include "libs/str.h"
+
+
+using t_real = double;
+
+
+int main(int argc, char** argv)
+{
+	if(argc <= 1)
+		return -1;
+
+
+	std::ifstream ifstr{argv[1]};
+	if(!ifstr)
+	{
+		std::cerr << "Cannot open \"" << argv[1] << "\".";
+		return -1;
+	}
+
+
+	const std::string strDelim{" \t"};
+
+
+	std::string strSys;
+	std::getline(ifstr, strSys);
+	tl2::trim(strSys);
+	std::cout << "System: " << strSys << std::endl;
+
+
+
+	std::string strTmp;
+	std::getline(ifstr, strTmp);
+	int numSys = tl2::str_to_var<int>(strTmp);
+	std::cout << "# System: " << numSys << std::endl;
+
+
+
+	std::string strVecs1;
+	std::string strVecs2;
+	std::string strVecs3;
+	std::getline(ifstr, strVecs1);
+	std::getline(ifstr, strVecs2);
+	std::getline(ifstr, strVecs3);
+
+	std::vector<t_real> _vecBase1, _vecBase2, _vecBase3;
+	tl2::get_tokens<t_real>(strVecs1, strDelim, _vecBase1);
+	tl2::get_tokens<t_real>(strVecs2, strDelim, _vecBase2);
+	tl2::get_tokens<t_real>(strVecs3, strDelim, _vecBase3);
+
+	if(_vecBase1.size()!=3 || _vecBase2.size()!=3 || _vecBase3.size()!=3)
+	{
+		std::cerr << "Invalid base vectors." << std::endl;
+		return -1;
+	}
+
+	std::vector<t_real> vecBase1(3), vecBase2(3), vecBase3(3);
+	vecBase1[0] = _vecBase1[0]; vecBase2[0] = _vecBase1[1]; vecBase3[0] = _vecBase1[2];
+	vecBase1[1] = _vecBase2[0]; vecBase2[1] = _vecBase2[1]; vecBase3[1] = _vecBase2[2];
+	vecBase1[2] = _vecBase3[0]; vecBase2[2] = _vecBase3[1]; vecBase3[2] = _vecBase3[2];
+
+	std::cout << "Base vector 1: ";
+	for(int i=0; i<3; ++i)
+		std::cout << vecBase1[i] << ", ";
+	std::cout << std::endl;
+
+	std::cout << "Base vector 2: ";
+	for(int i=0; i<3; ++i)
+		std::cout << vecBase2[i] << ", ";
+	std::cout << std::endl;
+
+	std::cout << "Base vector 3: ";
+	for(int i=0; i<3; ++i)
+		std::cout << vecBase3[i] << ", ";
+	std::cout << std::endl;
+
+
+
+	std::vector<std::string> vecAtoms;
+	std::vector<int> vecAtomNums;
+
+	std::string strAtoms;
+	std::string strAtomNums;
+	std::getline(ifstr, strAtoms);
+	std::getline(ifstr, strAtomNums);
+	tl2::get_tokens<std::string>(strAtoms, strDelim, vecAtoms);
+	tl2::get_tokens<unsigned int>(strAtomNums, strDelim, vecAtomNums);
+
+	if(vecAtoms.size() != vecAtomNums.size())
+	{
+		std::cerr << "Atom size mismatch." << std::endl;
+		return -1;
+	}
+
+	for(std::size_t i=0; i<vecAtoms.size(); ++i)
+	{
+		std::cout << vecAtomNums[i] << " " << vecAtoms[i] << " atoms." << std::endl;
+	}
+
+
+
+	std::size_t iNumConfigs = 0;
+	while(true)
+	{
+		std::string strConfig;
+		std::getline(ifstr, strConfig);
+		tl2::trim(strConfig);
+
+		if(ifstr.eof())
+			break;
+
+		if(iNumConfigs % 100)
+			std::cout << "\rReading " << strConfig << "..." << "        ";
+
+
+		for(std::size_t iAtomType=0; iAtomType<vecAtoms.size(); ++iAtomType)
+		{
+			for(std::size_t iAtom=0; iAtom<vecAtomNums[iAtomType]; ++iAtom)
+			{
+				std::string strCoords;
+				std::getline(ifstr, strCoords);
+
+				std::vector<t_real> vecCoords;
+				vecCoords.reserve(3);
+				tl2::get_tokens<t_real>(strCoords, strDelim, vecCoords);
+
+
+				if(vecCoords.size() != 3)
+				{
+					std::cerr << "Invalid coordinate." << std::endl;
+					return -1;
+				}
+			}
+		}
+
+		++iNumConfigs;
+	}
+
+	std::cout << "\rRead " << iNumConfigs << " configurations." << "                " << std::endl;
+
+
+	return 0;
+}