| 45 |
|
}; |
| 46 |
|
|
| 47 |
|
virtual const char* SpecificationURL() |
| 48 |
< |
{return "http://www.openmd.net";}; //optional |
| 48 |
> |
{return "http://www.openmd.org";}; //optional |
| 49 |
|
|
| 50 |
|
virtual const char* GetMIMEType() |
| 51 |
|
{return "chemical/x-md"; }; |
| 83 |
|
vector<bool> used(fragmentLists.size(), 0); |
| 84 |
|
vector<vector<int> > molecules; |
| 85 |
|
vector<int> indices; |
| 86 |
< |
for(int i =0; i < used.size(); ++i) { |
| 86 |
> |
for(std::size_t i =0; i < used.size(); ++i) { |
| 87 |
|
if (used[i]) |
| 88 |
|
continue; |
| 89 |
|
|
| 92 |
|
sameMolTypes.push_back(i); |
| 93 |
|
indices.insert(indices.end(), fragmentLists[i].begin(), |
| 94 |
|
fragmentLists[i].end()); |
| 95 |
< |
for (int j = i + 1;j < used.size(); ++j) { |
| 95 |
> |
for (std::size_t j = i + 1; j < used.size(); ++j) { |
| 96 |
|
if (used[j]) |
| 97 |
|
continue; |
| 98 |
|
|
