double getMP2energy(std::string fname){
std::vector<std::string> line;
//read in the file, if it fails, exit
if (!readFile("logs\\"+fname, line)) return -1;
std::cout << line.size() << " lines read from input file" << std::endl;
//extract the output block into a string, if it fails, exit
std::string outputBlock;
if (!getOutputBlock(line, outputBlock)) {
pauser();
return -1;
}
std::vector<std::string> bigChunks= chunkOutputBlock(outputBlock, "\\\\");
std::vector<std::vector<std::string>> smallChunks;
for (uint64_t i=0; i<bigChunks.size(); i++){
smallChunks.push_back(chunkOutputBlock(bigChunks[i], "\\"));
}
for (uint64_t i=0; i<bigChunks.size(); i++){
for (uint64_t j=0; j<smallChunks[i].size(); j++){
if (smallChunks[i][j].find("MP2=-")!=std::string::npos){
smallChunks[i][j].erase(0, 4);
return std::stod(smallChunks[i][j]);
}
}
}
}
void Account::slotHandleErrors(QNetworkReply *reply , QList<QSslError> errors)
{
NetworkJobTimeoutPauser pauser(reply);
QString out;
QDebug(&out) << "SSL-Errors happened for url " << reply->url().toString();
foreach(const QSslError &error, errors) {
QDebug(&out) << "\tError in " << error.certificate() << ":"
<< error.errorString() << "("<< error.error() << ")" << "\n";
}
int main( int argc, char** argv ) {
if( argc > 1 ){
/* Tiempo inicial y tiempo final */
time_t start, end;
/* Tiempo usado por el proceso */
double time_used;
/* T�tulo en consola */
SetConsoleTitle( argv[1] );
/* Programa a ejecutar */
char * command = argv[1];
/* Inicio segundos */
start = clock();
/* Ejecuci�n del comando */
executeCommand( command );
/* Fin de ejecuci�n */
end = clock();
time_used = (( double) ( end - start)) / CLOCKS_PER_SEC;
/* Pausa */
pauser( EXIT_SUCCESS, time_used );
}
return 0;
}
int main(){
std::cout << "GaussManip started" << std::endl;
std::cout << "------------------" << std::endl;
std::vector<std::string> line;
//read in the file, if it fails, exit
if (!readFile("test.log", line)) return -1;
std::cout << line.size() << " lines read from input file" << std::endl;
//extract the output block into a string, if it fails, exit
std::string outputBlock;
if (!getOutputBlock(line, outputBlock)) {
pauser();
return -1;
}
std::cout << "------------------" << std::endl;
std::cout<<outputBlock<<std::endl;
std::cout << "------------------" << std::endl;
std::vector<std::string> bigChunks= chunkOutputBlock(outputBlock, "\\\\");
for (uint64_t i=0; i<bigChunks.size(); i++){
std::cout<< bigChunks[i]<<std::endl;
}
std::cout << "------------------" << std::endl;
std::vector<std::vector<std::string>> smallChunks;
for (uint64_t i=0; i<bigChunks.size(); i++){
smallChunks.push_back(chunkOutputBlock(bigChunks[i], "\\"));
}
for (uint64_t i=0; i<bigChunks.size(); i++){
for (uint64_t j=0; j<smallChunks[i].size(); j++){
std::cout<< smallChunks[i][j]<<std::endl;
}
}
std::cout << "------------------" << std::endl;
std::ofstream outfile;
outfile.open("chunks.log");
for (uint64_t i=0; i<bigChunks.size(); i++){
for (uint64_t j=0; j<smallChunks[i].size(); j++){
while (true){
if (smallChunks[i][j].find(",")!=std::string::npos){
smallChunks[i][j][smallChunks[i][j].find(",")]='\n';
} else break;
}
while (true){
if (smallChunks[i][j].find(".")!=std::string::npos){
smallChunks[i][j][smallChunks[i][j].find(".")]=',';
} else break;
}
outfile<< smallChunks[i][j]<<std::endl;
//std::cout<< smallChunks[i][j]<<std::endl;
}
}
outfile.close();
std::vector<std::string> filenames=get_all_logfiles_names_within_folder("logs");
std::cout<< std::setprecision(8) << std::fixed;
outfile<< std::setprecision(8) << std::fixed;
for (uint64_t i=0; i<filenames.size(); i++){
std::vector<std::string> line;
//read in the file, if it fails, exit
if (!readFile(filenames[i], line)) return -1;
std::cout << line.size() << " lines read from input file" << std::endl;
//extract the output block into a string, if it fails, exit
std::string outputBlock;
if (!getOutputBlock(line, outputBlock)) {
pauser();
return -1;
}
std::cout << "------------------" << std::endl;
std::cout<<outputBlock<<std::endl;
std::cout << "------------------" << std::endl;
std::vector<std::string> bigChunks= chunkOutputBlock(outputBlock, "\\\\");
for (uint64_t i=0; i<bigChunks.size(); i++){
std::cout<< bigChunks[i]<<std::endl;
}
std::cout << "------------------" << std::endl;
std::vector<std::vector<std::string>> smallChunks;
for (uint64_t i=0; i<bigChunks.size(); i++){
smallChunks.push_back(chunkOutputBlock(bigChunks[i], "\\"));
}
for (uint64_t i=0; i<bigChunks.size(); i++){
for (uint64_t j=0; j<smallChunks[i].size(); j++){
std::cout<< smallChunks[i][j]<<std::endl;
}
}
std::cout << "------------------" << std::endl;
std::ofstream outfile;
outfile.open(filenames[i]+".txt");
std::vector<std::string> envec;
for (uint64_t i=0; i<bigChunks.size(); i++){
for (uint64_t j=0; j<smallChunks[i].size(); j++){
while (true){
if (smallChunks[i][j].find(",")!=std::string::npos){
smallChunks[i][j][smallChunks[i][j].find(",")]='\n';
} else break;
}
while (true){
if (smallChunks[i][j].find(".")!=std::string::npos){
smallChunks[i][j][smallChunks[i][j].find(".")]=',';
} else break;
}
bool isenergy=false;
if (smallChunks[i][j].find("HF=-")!=std::string::npos){
isenergy=true;
}
if (smallChunks[i][j].find("RMSD=")!=std::string::npos){
isenergy=false;
}
if (isenergy) {
envec.push_back(smallChunks[i][j]);
}
outfile<< smallChunks[i][j]<<std::endl;
}
}
outfile.close();
outfile.open(filenames[i]+".nrgy");
for (uint64_t k=0; k<envec.size(); k++){
outfile<<envec[k]<<std::endl;
}
outfile.close();
}
{
std::vector<pespoint> pespointVec;
std::vector<std::string> linevec;
if (!readFile("pespoints.dat", linevec)) return -1;
std::cout<<"-------------------------------------"<<std::endl;
std::cout<<linevec.size()<<" lines read from pespoints.dat"<<std::endl;
for(uint64_t i=0; i<(linevec.size()/8); i++){
pespoint point;
for (uint64_t j=0; j<6; j++){
point.lines[j]=linevec[i*8+2+j];
}
pespointVec.push_back(point);
}
std::cout<<pespointVec.size()<<" PES points parsed"<<std::endl;
for(uint64_t i=0; i<pespointVec.size(); i++){
std::string filename="MeCl_F_pespoint_"+std::to_string(i);
outfile.open("generated\\"+filename+".gjf");
outfile<<"%chk="<<filename<<"_VAC.chk"<<std::endl;
outfile<<"#P MP2=FullDirect/aug-cc-pVTZ SCF=Direct Geom=NoCrowd"<<std::endl;
outfile<<std::endl;
outfile<<filename<<"_VAC"<<std::endl;
outfile<<std::endl;
outfile<<"-1 1"<<std::endl;
for (uint64_t j=0; j<6; j++){
outfile<<pespointVec[i].lines[j]<<std::endl;
}
outfile<<std::endl;
outfile<<"--Link1--"<<std::endl;
outfile<<"%chk="<<filename<<"_SMD.chk"<<std::endl;
outfile<<"#P MP2=FullDirect/aug-cc-pVTZ SCF=Direct SCRF=(READ, SMD) Geom=NoCrowd"<<std::endl;
outfile<<std::endl;
outfile<<filename<<"_SMD"<<std::endl;
outfile<<std::endl;
outfile<<"-1 1"<<std::endl;
for (uint64_t j=0; j<6; j++){
outfile<<pespointVec[i].lines[j]<<std::endl;
}
outfile<<std::endl;
outfile<<"PDens=7.5"<<std::endl;
outfile<<std::endl;
outfile<<std::endl;
outfile.close();
convertLineEndings("generated\\"+filename+".gjf");
}
}
/*for (uint64_t i=0; i<140; i++){
std::string outfilename;
if(i<10){
outfilename=("generated\\MeCl_F_SP000"+std::to_string(i)+"_MP2TZgeom_MP2_DZ_SMDext_PD30_HPC.gjf");
} else {
if(i<100){
outfilename=("generated\\MeCl_F_SP00"+std::to_string(i)+"_MP2TZgeom_MP2_DZ_SMDext_PD30_HPC.gjf");
} else {
if(i<1000){
outfilename=("generated\\MeCl_F_SP0"+std::to_string(i)+"_MP2TZgeom_MP2_DZ_SMDext_PD30_HPC.gjf");
} else {
outfilename=("generated\\MeCl_F_SP"+std::to_string(i)+"_MP2TZgeom_MP2_DZ_SMDext_PD30_HPC.gjf");
}
}
}
outfile.open(outfilename);
outfile.clear();
std::cout<<outfile.good();
outfile<<"#P MP2/aug-cc-pVDZ SCF=(Conver=12, XQC) SCRF=(READ, SMD, solvent=water, ExternalIteration) symmetry=none"<<'\r';
outfile<<'\r';
outfile<<"TITLE"<<'\r';
outfile<<'\r';
outfile<< "-1 1" <<'\r';
outfile<< "C" <<'\r';
outfile<< "Cl,1,B1" <<'\r';
outfile<< "H,1,B2,2,A2" <<'\r';
outfile<< "H,1,B3,2,A3,3,D3" <<'\r';
outfile<< "H,1,B4,2,A4,3,D4" <<'\r';
outfile<< "X 1 1.0 2 90.0 3 0.0" <<'\r';
outfile<< "F,1,B6,6,A6,3,D6" <<'\r';
outfile<<'\r';
outfile<< "B1=1.83973905" <<'\r';
outfile<< "B2=1.07799473" <<'\r';
outfile<< "A2=107.77911248" <<'\r';
outfile<< "B3=1.07799472" <<'\r';
outfile<< "A3=107.77911222" <<'\r';
outfile<< "D3=239.99999995" <<'\r';
outfile<< "B4=1.07799472" <<'\r';
outfile<< "A4=107.77911222" <<'\r';
outfile<< "D4=120.00000004" <<'\r';
outfile<< "B6=" <<std::to_string(6.1+(0.1*(double)i))<<'\r';
outfile<< "A6=90.00000009" <<'\r';
outfile<< "D6=0.0" <<'\r';
outfile<<'\r';
outfile<< "PDens=30.0" <<'\r';
outfile<<'\r';
outfile<<'\r';
outfile.close();
std::ifstream readback;
uint64_t filesize=0;
getFilesize(outfilename, filesize);
unsigned char* rbuff=new unsigned char [filesize];
readback.open(outfilename, std::ios::in | std::ios::binary);
readback.read(reinterpret_cast<char*>(rbuff), filesize);
readback.close();
for (uint64_t k=0; k<filesize; k++){
if ((int)rbuff[k]==13) rbuff[k]=10;
}
std::ofstream writeback;
writeback.open(outfilename, std::ios::out | std::ios::binary);
writeback.write(reinterpret_cast<char*>(rbuff), filesize);
writeback.close();
}*/
pauser();
return 0;
}
void events(void) {
int ictbeam=0, ipage=0, istract=0, line, i, j, k, l, ixhold, iyhold;
double fintim = d.date + Time, datemin, xtime, repair, yank;
#ifdef DEBUG
if (idebug) prout("EVENTS");
#endif
if (stdamtim == 1e30 && !REPORTS)
{
/* chart will no longer be updated because radio is dead */
stdamtim = d.date;
for (i=1; i <= 8 ; i++)
for (j=1; j <= 8; j++)
if (starch[i][j] == 1) starch[i][j] = d.galaxy[i][j]+1000;
}
for (;;) {
/* Select earliest extraneous event, line==0 if no events */
line = FSPY;
if (alldone) return;
datemin = fintim;
for (l=1; l<=NEVENTS; l++)
if (future[l] <= datemin) {
line = l;
datemin = future[l];
}
xtime = datemin-d.date;
#ifdef CLOAKING
if (iscloaking) {
energy -= xtime*500.0;
if (energy <= 0.) {
finish(FNRG);
return;
}
}
#endif
d.date = datemin;
/* Decrement Federation resources and recompute remaining time */
d.remres -= (d.remkl+4*d.remcom)*xtime;
d.remtime = d.remres/(d.remkl+4*d.remcom);
if (d.remtime <=0) {
finish(FDEPLETE);
return;
}
/* Is life support adequate? */
if (damage[DLIFSUP] && condit != IHDOCKED) {
if (lsupres < xtime && damage[DLIFSUP] > lsupres) {
finish(FLIFESUP);
return;
}
lsupres -= xtime;
if (damage[DLIFSUP] <= xtime) lsupres = inlsr;
}
/* Fix devices */
repair = xtime;
if (condit == IHDOCKED) repair /= docfac;
/* Don't fix Deathray here */
for (l=1; l<=ndevice; l++)
if (damage[l] > 0.0 && l != DDRAY)
damage[l] -= (damage[l]-repair > 0.0 ? repair : damage[l]);
/* Fix Deathray if docked */
if (damage[DDRAY] > 0.0 && condit == IHDOCKED)
damage[DDRAY] -= (damage[l] - xtime > 0.0 ? xtime : damage[DDRAY]);
/* If radio repaired, update star chart and attack reports */
if (stdamtim != 1e30 && REPORTS) {
stdamtim = 1e30;
prout("Lt. Uhura- \"Captain, the sub-space radio is working and");
prout(" surveillance reports are coming in.");
skip(1);
for (i=1; i <= 8 ; i++)
for (j=1; j <= 8; j++)
if (starch[i][j] > 999) starch[i][j] = 1;
if (iseenit==0) {
attakreport();
iseenit = 1;
}
skip(1);
prout(" The star chart is now up to date.\"");
skip(1);
}
/* Cause extraneous event LINE to occur */
Time -= xtime;
switch (line) {
case FSNOVA: /* Supernova */
if (ipage==0) pauser(1);
ipage=1;
snova(0,0);
future[FSNOVA] = d.date + expran(0.5*intime);
if (d.galaxy[quadx][quady] == 1000) return;
break;
case FSPY: /* Check with spy to see if S.C. should tractor beam */
if (d.nscrem == 0 ||
#ifdef CLOAKING
iscloaked || /* Cannot tractor beam if we can't be seen! */
#endif
ictbeam+istract > 0 ||
condit==IHDOCKED || isatb==1 || iscate==1) return;
if (ientesc ||
(energy < 2000 && torps < 4 && shield < 1250) ||
(damage[DPHASER]>0 && (damage[DPHOTON]>0 || torps < 4)) ||
(damage[DSHIELD] > 0 &&
(energy < 2500 || damage[DPHASER] > 0) &&
(torps < 5 || damage[DPHOTON] > 0))) {
/* Tractor-beam her! */
istract=1;
yank = square(d.isx-quadx) + square(d.isy-quady);
/*********TBEAM CODE***********/
}
else return;
case FTBEAM: /* Tractor beam */
if (line==FTBEAM) {
if (d.remcom == 0) {
future[FTBEAM] = 1e30;
break;
}
i = Rand()*d.remcom+1.0;
yank = square(d.cx[i]-quadx) + square(d.cy[i]-quady);
if (istract || condit == IHDOCKED ||
#ifdef CLOAKING
iscloaked || /* cannot tractor beam if we can't be seen */
#endif
yank == 0) {
/* Drats! Have to reschedule */
future[FTBEAM] = d.date + Time +
expran(1.5*intime/d.remcom);
break;
}
}
/* tractor beaming cases merge here */
yank = sqrt(yank);
if (ipage==0) pauser(1);
ipage=1;
Time = (10.0/(7.5*7.5))*yank; /* 7.5 is yank rate (warp 7.5) */
ictbeam = 1;
skip(1);
proutn("***");
crmshp();
prout(" caught in long range tractor beam--");
/* If Kirk & Co. screwing around on planet, handle */
atover(1); /* atover(1) is Grab */
if (alldone) return;
if (icraft == 1) { /* Caught in Galileo? */
finish(FSTRACTOR);
return;
}
/* Check to see if shuttle is aboard */
if (iscraft==0) {
skip(1);
if (Rand() >0.5) {
prout("Galileo, left on the planet surface, is captured");
prout("by aliens and made into a flying McDonald's.");
damage[DSHUTTL] = -10;
iscraft = -1;
}
else {
prout("Galileo, left on the planet surface, is well hidden.");
}
}
if (line==0) {
quadx = d.isx;
quady = d.isy;
}
else {
quadx = d.cx[i];
quady = d.cy[i];
}
iran10(§x, §y);
crmshp();
proutn(" is pulled to");
cramlc(1, quadx, quady);
proutn(", ");
cramlc(2, sectx, secty);
skip(1);
if (resting) {
prout("(Remainder of rest/repair period cancelled.)");
resting = 0;
}
if (shldup==0) {
if (damage[DSHIELD]==0 && shield > 0) {
sheild(2); /* Shldsup */
shldchg=0;
}
else prout("(Shields not currently useable.)");
}
newqad(0);
/* Adjust finish time to time of tractor beaming */
fintim = d.date+Time;
if (d.remcom <= 0) future[FTBEAM] = 1e30;
else future[FTBEAM] = d.date+Time+expran(1.5*intime/d.remcom);
break;
case FSNAP: /* Snapshot of the universe (for time warp) */
snapsht = d;
d.snap = 1;
future[FSNAP] = d.date + expran(0.5 * intime);
break;
case FBATTAK: /* Commander attacks starbase */
if (d.remcom==0 || d.rembase==0) {
/* no can do */
future[FBATTAK] = future[FCDBAS] = 1e30;
break;
}
i = 0;
for (j=1; j<=d.rembase; j++) {
for (k=1; k<=d.remcom; k++)
if (d.baseqx[j]==d.cx[k] && d.baseqy[j]==d.cy[k] &&
(d.baseqx[j]!=quadx || d.baseqy[j]!=quady) &&
(d.baseqx[j]!=d.isx || d.baseqy[j]!=d.isy)) {
i = 1;
break;
}
if (i == 1) break;
}
if (j>d.rembase) {
/* no match found -- try later */
future[FBATTAK] = d.date + expran(0.3*intime);
future[FCDBAS] = 1e30;
break;
}
/* commander + starbase combination found -- launch attack */
batx = d.baseqx[j];
baty = d.baseqy[j];
future[FCDBAS] = d.date+1.0+3.0*Rand();
if (isatb) /* extra time if SC already attacking */
future[FCDBAS] += future[FSCDBAS]-d.date;
future[FBATTAK] = future[FCDBAS] +expran(0.3*intime);
iseenit = 0;
if (!REPORTS)
break; /* No warning :-( */
iseenit = 1;
if (ipage==0) pauser(1);
ipage = 1;
skip(1);
proutn("Lt. Uhura- \"Captain, the starbase in");
cramlc(1, batx, baty);
skip(1);
prout(" reports that it is under atttack and that it can");
proutn(" hold out only until stardate ");
cramf(future[FCDBAS],1,1);
prout(".\"");
if (resting) {
skip(1);
proutn("Mr. Spock- \"Captain, shall we cancel the rest period?\"");
if (ja()) {
resting = 0;
Time = 0.0;
return;
}
}
break;
case FSCDBAS: /* Supercommander destroys base */
future[FSCDBAS] = 1e30;
isatb = 2;
if (d.galaxy[d.isx][d.isy]%100 < 10) break; /* WAS RETURN! */
ixhold = batx;
iyhold = baty;
batx = d.isx;
baty = d.isy;
case FCDBAS: /* Commander succeeds in destroying base */
if (line==FCDBAS) {
future[FCDBAS] = 1e30;
/* find the lucky pair */
for (i = 1; i <= d.remcom; i++)
if (d.cx[i]==batx && d.cy[i]==baty) break;
if (i > d.remcom || d.rembase == 0 ||
d.galaxy[batx][baty] % 100 < 10) {
/* No action to take after all */
batx = baty = 0;
break;
}
}
/* Code merges here for any commander destroying base */
/* Not perfect, but will have to do */
if (starch[batx][baty] == -1) starch[batx][baty] = 0;
/* Handle case where base is in same quadrant as starship */
if (batx==quadx && baty==quady) {
if (starch[batx][baty] > 999) starch[batx][baty] -= 10;
quad[basex][basey]= IHDOT;
basex=basey=0;
newcnd();
skip(1);
prout("Spock- \"Captain, I believe the starbase has been destroyed.\"");
}
else if (d.rembase != 1 && REPORTS) {
/* Get word via subspace radio */
if (ipage==0) pauser(1);
ipage = 1;
skip(1);
prout("Lt. Uhura- \"Captain, Starfleet Command reports that");
proutn(" the starbase in");
cramlc(1, batx, baty);
prout(" has been destroyed by");
if (isatb==2) prout("the Klingon Super-Commander");
else prout("a Klingon Commander");
}
/* Remove Starbase from galaxy */
d.galaxy[batx][baty] -= 10;
for (i=1; i <= d.rembase; i++)
if (d.baseqx[i]==batx && d.baseqy[i]==baty) {
d.baseqx[i]=d.baseqx[d.rembase];
d.baseqy[i]=d.baseqy[d.rembase];
}
d.rembase--;
if (isatb == 2) {
/* reinstate a commander's base attack */
batx = ixhold;
baty = iyhold;
isatb = 0;
}
else {
batx = baty = 0;
}
break;
case FSCMOVE: /* Supercommander moves */
future[FSCMOVE] = d.date+0.2777;
if (ientesc+istract==0 &&
isatb!=1 &&
(iscate!=1 || justin==1)) scom(&ipage);
break;
case FDSPROB: /* Move deep space probe */
future[FDSPROB] = d.date + 0.01;
probex += probeinx;
probey += probeiny;
i = (int)(probex/10 +0.05);
j = (int)(probey/10 + 0.05);
if (probecx != i || probecy != j) {
probecx = i;
probecy = j;
if (i < 1 || i > 8 || j < 1 || j > 8 ||
d.galaxy[probecx][probecy] == 1000) {
// Left galaxy or ran into supernova
if (REPORTS) {
if (ipage==0) pauser(1);
ipage = 1;
skip(1);
proutn("Lt. Uhura- \"The deep space probe ");
if (i < 1 ||i > 8 || j < 1 || j > 8)
proutn("has left the galaxy");
else
proutn("is no longer transmitting");
prout(".\"");
}
future[FDSPROB] = 1e30;
break;
}
if (REPORTS) {
if (ipage==0) pauser(1);
ipage = 1;
skip(1);
proutn("Lt. Uhura- \"The deep space probe is now in ");
cramlc(1, probecx, probecy);
prout(".\"");
}
}
/* Update star chart if Radio is working or have access to
radio. */
if (REPORTS)
starch[probecx][probecy] = damage[DRADIO] > 0.0 ?
d.galaxy[probecx][probecy]+1000 : 1;
proben--; // One less to travel
if (proben == 0 && isarmed &&
d.galaxy[probecx][probecy] % 10 > 0) {
/* lets blow the sucker! */
snova(1,0);
future[FDSPROB] = 1e30;
if (d.galaxy[quadx][quady] == 1000) return;
}
break;
}
}
}
