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/////////////////////////////////////////////////////////////
// //
// Copyright (c) 2003-2014 by The University of Queensland //
// Centre for Geoscience Computing //
// http://earth.uq.edu.au/centre-geoscience-computing //
// //
// Primary Business: Brisbane, Queensland, Australia //
// Licensed under the Open Software License version 3.0 //
// http://www.apache.org/licenses/LICENSE-2.0 //
// //
/////////////////////////////////////////////////////////////
// --- System includes ---
#include <string>
#include <sstream>
#include <iostream>
#include <cstdlib>
using std::cerr;
using std::endl;
using std::ostringstream;
// --- project includes ---
#include "frame_geo.h"
int main(int argc,char** argv)
{
string infilename;
string ofilename;
string basefilename;
string listfilename;
string brklistfilename;
bool with_rot=false;
bool options_valid=true;
bool with_list=false;
bool with_brklist=false;
bool remove_xbonds=false;
double xbond_dist=0.0;
int t0_frame=0;
int tstart=0;
int nt=0;
int dt=0;
int ret=0;
// process args
int args_read=1;
while(args_read<argc){
string option=string(argv[args_read]);
if(option=="-i"){
if(argc>args_read){
basefilename=string(argv[args_read+1]);
args_read+=2;
} else {
options_valid=false;
}
} else if(option=="-list"){
if(argc>args_read){
listfilename=string(argv[args_read+1]);
with_list=true;
args_read+=2;
} else {
options_valid=false;
}
} else if(option=="-brklist"){
if(argc>args_read){
brklistfilename=string(argv[args_read+1]);
with_brklist=true;
args_read+=2;
} else {
options_valid=false;
}
} else if(option=="-o"){
if(argc>args_read){
ofilename=argv[args_read+1];
args_read+=2;
} else {
options_valid=false;
}
} else if(option=="-t0"){
if(argc>args_read){
t0_frame=atoi(argv[args_read+1]);
args_read+=2;
} else {
options_valid=false;
}
} else if(option=="-t"){
if(argc>args_read+2){
tstart=atoi(argv[args_read+1]);
nt=atoi(argv[args_read+2]);
dt=atoi(argv[args_read+3]);
args_read+=4;
} else {
options_valid=false;
}
} else if(option=="-rxb"){
if(argc>args_read+1){
remove_xbonds=true;
xbond_dist=atof(argv[args_read+1]);
args_read+=2;
} else {
options_valid=false;
}
} else if(option=="-rot") {
with_rot=true;
options_valid=true;
args_read++;
} else {
cerr << "Unknown option " << option << endl;
options_valid = false;
break;
}
}
if(options_valid){
for(int i=0;i<nt;i++){
// make filename
ostringstream filename;
filename << basefilename << "_t=" << tstart+i*dt << "_0.txt"; // write frame
if(with_rot){
ostringstream brklistname;
if(with_brklist){
brklistname << brklistfilename << "_t=" << tstart+i*dt << "_0.txt";
}
do_single_frame_geo_r(filename.str(),ofilename,i+t0_frame,with_list,listfilename,remove_xbonds,xbond_dist,with_brklist,brklistname.str());
} else {
do_single_frame_geo(filename.str(),ofilename,i+t0_frame,listfilename);
}
}
ret=0;
} else {
cerr << "Options invalid" << endl;
ret=1;
}
return ret;
}
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