/* ********************************************************************************************* */
void getEnergyAndVirial(ifstream &ifil,solreal &theener,solreal &thevir)
{
string line;
getline(ifil,line);
int pos;
pos=line.find_first_of('=');
line.erase(0,pos+1);
while (line[0]==' ') {line.erase(0,1);}
pos=line.find_first_of(' ');
theener=(solreal)atof((line.substr(0,pos)).c_str());
pos=line.find_first_of('=');
line.erase(0,pos+1);
while (line[0]==' ') {line.erase(0,1);}
thevir=(solreal)atof(line.c_str());
}
void CONFIGVARIABLE::Set(string newval)
{
newval = strTrim(newval);
val_i = atoi(newval.c_str());
val_f = atof(newval.c_str());
val_s = newval;
val_b = false;
if (val_i == 0)
val_b = false;
if (val_i == 1)
val_b = true;
if (strLCase(newval) == "true")
val_b = true;
if (strLCase(newval) == "false")
val_b = false;
if (strLCase(newval) == "on")
val_b = true;
if (strLCase(newval) == "off")
val_b = false;
//now process as vector information
int pos = 0;
int arraypos = 0;
string::size_type nextpos = newval.find(",", pos);
string frag;
while (nextpos < /*(int)*/ newval.length() && arraypos < 3)
{
frag = newval.substr(pos, nextpos - pos);
val_v[arraypos] = atof(frag.c_str());
pos = nextpos+1;
arraypos++;
nextpos = newval.find(",", pos);
}
//don't forget the very last one
if (arraypos < 3)
{
frag = newval.substr(pos, newval.length() - pos);
val_v[arraypos] = atof(frag.c_str());
}
}
VoxelBuffer * VoxelBuffer::factory(const string& filename)
{
ifstream fin(filename);
string inputBuffer;
VoxelBuffer * tempBuffer;
fin >> inputBuffer; // "DELT"
fin >> inputBuffer; // Delta value
float delta = (float)atof(inputBuffer.c_str());
fin >> inputBuffer; // "XYZC"
fin >> inputBuffer;
ivec3 dimensions;
dimensions.x = atoi(inputBuffer.c_str());
fin >> inputBuffer;
dimensions.y = atoi(inputBuffer.c_str());
fin >> inputBuffer;
dimensions.z = atoi(inputBuffer.c_str());
tempBuffer = new VoxelBuffer(delta, dimensions);
float tempDensity/*, tempLight*/; // Omit reading in lights temporarily
voxel tempVoxel;
int voxelBufferSize = dimensions.x * dimensions.y * dimensions.z;
tempBuffer->voxels = new voxel[voxelBufferSize];
int i = 0;
// Read in voxel densities (and lights...later)
while (!fin.eof()) {
fin >> inputBuffer;
tempDensity = (float)atof(inputBuffer.c_str());
tempVoxel.density = tempDensity;
tempVoxel.light = -1.0;
tempBuffer->voxels[i++] = tempVoxel; // Add voxel to the 1D array
}
return tempBuffer;
}
double last_in_line(const string& str)
{
typedef string::const_iterator iter;
vector<string> ret;
iter i = str.begin();
while (i != str.end()) {
i = find_if(i, str.end(), not_space);
iter j = find_if(i, str.end(), space);
if (i != str.end())
ret.push_back(string(i, j));
i = j;
}
return atof(ret[ret.size() - 1].c_str());
}
/* ********************************************************************************************* */
void processMolecularOrbitalPropsAndCoefs(ifstream &ifil,const int norb,const int npr
,solreal* &ocn,solreal* &moe,solreal* &moc)
{
alloc1DRealArray("moc",(norb*npr),moc);
alloc1DRealArray("ocn",norb,ocn);
alloc1DRealArray("moe",norb,moe);
int pos;
/* Getting the molecular orbital occupation number, energies, and coefficients */
string line;
int count=0;
int nolines;
nolines=floor(npr/5);
//cout << "npr: " << npr << " nolines: " << npr/5 << endl;
if ((npr%5)>0) {nolines++;}
for (int k=0; k<norb; k++) {
pos=ifil.tellg();
ifil.seekg(pos+35);
ifil >> ocn[k];
ifil.seekg(pos+63);
ifil >> moe[k];
count=0;
for (int i=0; i<nolines; i++) {
pos=ifil.tellg();
getline(ifil,line);
if (line.length()==0) {getline(ifil,line); pos++;}
for (int j=0; j<5; j++) {
if (count<npr) {
if ((line[12]=='D')||(line[12]=='d')) {
line[12]='e';
}
moc[(k*npr)+count]=(solreal)atof((line.substr(0,16)).c_str());
count++;
line.erase(0,16);
}
}
}
}
}
double String2Dbl (string& iStlString)
{
return atof (iStlString.c_str());
}
/* ********************************************************************************************* */
void processPrimitivesWFN(ifstream &ifil,const int npr,int* &pricen,int* &primty,solreal* &prexp)
{
alloc1DIntArray("pricen",npr,pricen);
alloc1DIntArray("primty",npr,primty);
alloc1DRealArray("prexp",npr,prexp);
int count=0;
int pos;
/* Getting the primitive centers */
pos=ifil.tellg();
ifil.seekg(pos+20);
for (int i=0; i<npr; i++) {
ifil >> pricen[i];
pricen[i]--;
count++;
if (count==20) {
pos=ifil.tellg();
ifil.seekg(pos+20);
count=0;
}
//cout << pricen[i] << " ";
}
if ((npr%20)==0) {
pos=ifil.tellg();
ifil.seekg(pos-20);
}
/* Getting the primitive types */
pos=ifil.tellg();
ifil.seekg(pos+20);
count=0;
for (int i=0; i<npr; i++) {
ifil >> primty[i];
primty[i]--;
count++;
if (count==20) {
pos=ifil.tellg();
ifil.seekg(pos+20);
count=0;
}
//cout << primty[i] << " ";
}
if ((npr%20)==0) {
pos=ifil.tellg();
ifil.seekg(pos-20);
}
/* Getting the primitive exponents */
string line;
int nolines;
nolines=floor(npr/5);
if ((npr%5)>0) {nolines++;}
count=0;
for (int i=0; i<nolines; i++) {
pos=ifil.tellg();
getline(ifil,line);
if (line.length()==0) {getline(ifil,line); pos++;}
line.erase(0,10);
for (int j=0; j<5; j++) {
if (count<npr) {
if ((line[10]=='D')||(line[10]=='d')) {
line[10]='e';
}
prexp[count]=(solreal)atof((line.substr(0,14)).c_str());
count++;
line.erase(0,14);
}
}
}
}
double Arguments::asDouble(int index) const {
return atof(argList[index].c_str());
}