// Print out the basis set specification in the format:
// (example is C atom in 3-21G basis set)
// BASIS: 6-31G
// Total no. of cgbfs: 9
// Total no. of primitives: 9
// ===============
// Specification
// ===============
// Atom Shell #CGBFs #Prims
// ......................................
// C s 3 6
// p 6 3
// (if full = true, then continue with this)
// ===============
// Basis Functions
// ===============
// Atom Shell BF Coeff Exponent
// .................................................
// C s 1 0.0617669 172.2560
// 0.358794 25.91090
// 0.700713 5.533350
// etc...
void Logger::print(Basis& b, bool full) const
{
// Collect the data needed for printing
int nbfs = b.getNBFs(); // Store number of cgbfs and prims
int nprims = 0;
Vector qs = b.getCharges();
// Sort the qs and get rid of duplicates
qs.sort();
Vector qtemp(qs.size());
qtemp[0] = qs(0);
int k = 1;
for (int i = 1; i < qs.size(); i++){
if (qs(i) != qtemp[k-1]){
qtemp[k] = qs(i);
k++;
}
}
qs = qtemp;
qs.resizeCopy(k);
// Now sum over all basis functions to get the number of prims
Vector c(3); c[0] = 0.0; c[1] = 0.0; c[2] = 0.0;
BF bftemp(c, 0, 0, 0, c, c);
for (int i = 0; i < nbfs; i++){
bftemp = b.getBF(i);
nprims += bftemp.getNPrims();
}
// Start printing
title("Basis Set");
outfile << "BASIS: " << b.getName() << "\n";
outfile << "Total no. of cgbfs: " << nbfs << "\n";
outfile << "Total no. of prims: " << nprims << "\n";
title("Specification");
outfile << std::setw(8) << "Atom";
outfile << std::setw(8) << "Shell";
outfile << std::setw(8) << "#CGBFs";
outfile << std::setw(8) << "#Prims\n";
outfile << std::string(35, '.') << "\n";
// loop over the atom types
outfile << std::setprecision(2);
Vector subshells; Vector sublnums;
for (int i = 0; i < k; i++){
int nc = 0; int np = 0;
outfile << std::setw(8) << getAtomName(qs(i));
subshells = b.getShells(qs[i]);
sublnums = b.getLnums(qs[i]);
outfile << std::setw(8) << getShellName(sublnums[0]);
outfile << std::setw(8) << subshells[0];
for (int j = 0; j < subshells[0]; j++){
np += b.getBF(qs[i], j).getNPrims();
}
nc += subshells[0];
outfile << std::setw(8) << np << "\n";
for (int j = 1; j < subshells.size(); j++){
outfile << std::setw(8) << "";
outfile << std::setw(8) << getShellName(sublnums[j]);
outfile << std::setw(8) << subshells[j];
np = 0;
for (int l = 0; l < subshells[j]; l++){
np += b.getBF(qs[i], nc + l).getNPrims();
}
nc += subshells[j];
outfile << std::setw(8) << np << "\n";
}
}
outfile << std::setprecision(8);
// Now print out basis functions if required
if (full) {
title("Basis Functions");
outfile << std::setw(8) << "Atom";
outfile << std::setw(8) << "Shell";
outfile << std::setw(5) << "BF";
outfile << std::setw(18) << "Coeff";
outfile << std::setw(18) << "Exponent\n";
outfile << std::string(58, '.') << "\n";
// Loop over all the basis functions
Vector subshell; Vector sublnums;
Vector coeffs; Vector exps;
std::string filler = "";
for (int i = 0; i < k; i++){
subshell = b.getShells(qs(i));
sublnums = b.getLnums(qs(i));
// Loop over shells
int sum = 0;
for (int r = 0; r < subshell.size(); r++){
// Loop over bfs
for (int s = 0; s < subshell[r]; s++){
bftemp = b.getBF(qs(i), s+sum);
coeffs = bftemp.getCoeffs();
exps = bftemp.getExps();
// Loop over coeffs/exps
for (int t = 0; t < coeffs.size(); t++){
filler = ((r == 0 && s==0 && t==0) ? getAtomName(qs[i]) : "");
outfile << std::setw(8) << filler;
filler = ((s == 0 && t == 0) ? getShellName(sublnums[r]) : "");
outfile << std::setw(8) << filler;
filler = (t == 0 ? std::to_string(s+1) : "");
outfile << std::setw(5) << filler;
outfile << std::setw(18) << std::setprecision(8) << coeffs(t);
outfile << std::setw(18) << std::setprecision(8) << exps(t) << "\n";
}
}
sum += subshell[r];
}
}
}
}
int main(int argc, char * argv[], char **envp)
{
//The following two functions catch and process the interrupt and stop signals
//AKA signals sent by the Ctrl-C and Ctrl-Z commands
if (signal(SIGINT,signal_catcher)==SIG_ERR)
{
perror("Sigset cannot set SIGINT");
exit(SIGINT);
}
if (signal(SIGTSTP, signal_catcher)==SIG_ERR)
{
perror("Sigset can not set SIGTSTP");
exit(SIGTSTP);
}
//Declaring and initializing variables to be used later
initHistory();
initAlias();
int this_input = 0;
char * input = (char *) malloc(sizeof(char)*64);
strcpy (input, "noexit");
char *shellname = (char *) malloc(sizeof(char)*32);
strcpy (shellname, "myshell");
setShellName(shellname);
printf ("[%s]%% ", shellname);
input = getLine(input, 100);
//Making sure the program does not crash if the input simply the return key
while (strcmp(input,"\0") == 0)
{
printf ("[%s]%% ", shellname);
input = getLine(input, 100);
}
setHistory(input);
breakLine (input);
this_input = whichInput();
char ** argrv = getargrv();
int argrc = getargrc();
int loop = 1;
while (loop != 0)
{
//Loop and process commands until the exist command is entered
if(this_input==4) {
if(strcmp(argrv[argrc-1], "&")==0)
{
//printf("Before forking PID:%d\n", getpid());
int pid = fork();
if(pid==0)
{
//sleep(2); //putting a delay in to emphasize background process
//printf("\nchild PID: %d\n", getpid());
decrargrc();
list();
//printf("\nIn the child process - ended.\n\n");
return 0;
} else
{
//printf("PPID:%d\n", getpid());
//printf("In the parent process.\n");
printf("%s process running in background", argrv[0]);
}
} else
list();
} else if(this_input==3) {
if(strcmp(argrv[argrc-1], "&")==0)
{
int pid = fork();
if(pid==0)
{
decrargrc();
pwd();
return 0;
} else
printf("%s process running in background", argrv[0]);
} else
pwd();
} else if(this_input==6) {
if(strcmp(argrv[argrc-1], "&")==0)
{
int pid = fork();
if(pid==0)
{
decrargrc();
prompt();
shellname = getShellName();
return 0;
} else
printf("%s process running in background", argrv[0]);
} else
{
prompt();
shellname = getShellName();
}
} else if(this_input==2) {
if(strcmp(argrv[argrc-1], "&")==0)
{
int pid = fork();
if(pid==0)
{
decrargrc();
dirChange();
return 0;
} else
printf("%s process running in background", argrv[0]);
} else
dirChange();
} else if(this_input==5) {
if(strcmp(argrv[argrc-1], "&")==0)
{
int pid = fork();
if(pid==0)
{
decrargrc();
mypid();
return 0;
} else
printf("%s process running in background", argrv[0]);
} else
mypid();
} else if(this_input==1) {
if (getargrc() == 1)
{
loop = 0;
free (input);
free (shellname);
input = NULL;
shellname = NULL;
freeDynamicMem();
return 0;
} else {
printf("%s: Arguments not valid.", argrv[0]);
}
} else if(this_input==7) {
if(strcmp(argrv[argrc-1], "&")==0)
{
int pid = fork();
if(pid==0)
{
decrargrc();
printHistory();
return 0;
} else
printf("%s process running in background", argrv[0]);
} else
printHistory();
} else if(this_input==8) {
if(strcmp(argrv[argrc-1], "&")==0)
{
int pid = fork();
if(pid==0)
{
printf("\n***I've put a 3 second delay in to emphasize this background process\n");
sleep(3); //putting a delay in to emphasize background proces
decrargrc();
printEnv(envp);
return 0;
} else
printf("%s process running in background", argrv[0]);
} else
printEnv(envp);
}else if(this_input==9) {
if(strcmp(argrv[argrc-1], "&")==0)
{
int pid = fork();
if(pid==0)
{
decrargrc();
alias();
return 0;
} else
printf("%s process running in background", argrv[0]);
} else
alias();
}else if(this_input==10) {
if(strcmp(argrv[argrc-1], "&")==0)
{
int pid = fork();
if(pid==0)
{
decrargrc();
murder();
return 0;
} else
printf("%s process running in background", argrv[0]);
} else
murder();
}else {
nocmd(input);
}
printf ("\n[%s]%% ", shellname);
input = getLine(input, 100);
while (strcmp(input,"\0") == 0)
{
printf ("[%s]%% ", shellname);
input = getLine(input, 100);
}
setHistory(input);
breakLine (input);
this_input = whichInput();
argrv = getargrv();
argrc = getargrc();
}
return 0;
}