-
Notifications
You must be signed in to change notification settings - Fork 10
Description
The class WriteMcs skips the linearization of chains, if the connection is a valid bonds plus a multiple of the box size
| else if ( (dummyPosition-molecules[n])*(dummyPosition-molecules[n]) >10 ) |
On the other hand, the two linear parts are written on the same line and in addition the bond is written to the bfm file in the function
void WriteAddBonds<IngredientsType>::writeStream(std::ostream& strm) . In this case, the bond is written two times to the file, although only one connection happened.
In the current reading process a second connection between the same monomers is not taken into account
| if (((uint32_t)b) == links[i]){ |
For consistency I would be good to only write the additional bond in !add_bonds if it is not taken into account by the linearization.
For this situation a test where two monomers are connected should be added (in the same box, apart by a periodic box).