34 |
|
} |
35 |
|
|
36 |
|
bool SSDAtomVisitor::isSSDAtom(const string&atomType) { |
37 |
< |
vector<string>::iterator strIter; |
37 |
> |
std::vector<string>::iterator strIter; |
38 |
|
|
39 |
|
for( strIter = ssdAtomType.begin(); strIter != ssdAtomType.end(); |
40 |
|
++strIter ) |
45 |
|
} |
46 |
|
|
47 |
|
void SSDAtomVisitor::visit(DirectionalAtom *datom) { |
48 |
< |
vector<AtomInfo *>atoms; |
48 |
> |
std::vector<AtomInfo *>atoms; |
49 |
|
|
50 |
|
//we need to convert SSD into 4 differnet atoms |
51 |
|
//one oxygen atom, two hydrogen atoms and one pseudo atom which is the center of the mass |
157 |
|
setVisited(datom); |
158 |
|
} |
159 |
|
|
160 |
< |
const string SSDAtomVisitor::toString() { |
160 |
> |
const std::string SSDAtomVisitor::toString() { |
161 |
|
char buffer[65535]; |
162 |
< |
string result; |
162 |
> |
std::string result; |
163 |
|
|
164 |
|
sprintf(buffer, |
165 |
|
"------------------------------------------------------------------\n"); |
220 |
|
return; |
221 |
|
|
222 |
|
pos = datom->getPos(); |
223 |
< |
u = datom->getUnitVector(); |
223 |
> |
u = datom->getElectroFrame().getColumn(3); |
224 |
|
|
225 |
|
atomData = new AtomData; |
226 |
|
atomData->setID("ATOMDATA"); |
241 |
|
setVisited(datom); |
242 |
|
} |
243 |
|
|
244 |
< |
const string DefaultAtomVisitor::toString() { |
244 |
> |
const std::string DefaultAtomVisitor::toString() { |
245 |
|
char buffer[65535]; |
246 |
< |
string result; |
246 |
> |
std::string result; |
247 |
|
|
248 |
|
sprintf(buffer, |
249 |
|
"------------------------------------------------------------------\n"); |