xtp_map.cc File Reference

#include <fstream>
#include <iostream>
#include <stdexcept>
#include <votca/csg/interaction.h>
#include <votca/csg/topologyreader.h>
#include <votca/csg/trajectoryreader.h>
#include <votca/csg/trajectorywriter.h>
#include <votca/tools/application.h>
#include <votca/tools/filesystem.h>
#include <votca/tools/globals.h>
#include "votca/xtp/md2qmengine.h"
#include "votca/xtp/statesaver.h"
#include "votca/xtp/topology.h"
#include "votca/xtp/version.h"

Include dependency graph for xtp_map.cc:

Go to the source code of this file.

Classes
class	XtpMap

Functions
void	GuessBonds (CSG::Topology &top)
int	main (int argc, char **argv)

Variables
static const std::map< std::string, double >	kBondiVdWRadiusAngstrom

Function Documentation

GuessBonds()

void GuessBonds

(

CSG::Topology &

top

)

Definition at line 124 of file xtp_map.cc.

main()

int main	(	int	argc,
		char **	argv )

Definition at line 460 of file xtp_map.cc.

Variable Documentation

kBondiVdWRadiusAngstrom

const std::map<std::string, double> kBondiVdWRadiusAngstrom

static

Initial value:

                                              = {
    {"H", 1.20}, {"C", 1.70}, {"N", 1.55}, {"O", 1.52},
    {"F", 1.47}, {"P", 1.80}, {"S", 1.80}, {"Cl", 1.75},
}

Definition at line 76 of file xtp_map.cc.