The class WriteMcs skips the linearization of chains, if the connection is a valid bonds plus a multiple of the box size
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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
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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).
The class
WriteMcsskips the linearization of chains, if the connection is a valid bonds plus a multiple of the box sizeLeMonADE/include/LeMonADE/core/MoleculesWrite.h
Line 151 in 7523a6b
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
LeMonADE/include/LeMonADE/core/ConnectedDecorator.h
Line 218 in 7523a6b
For consistency I would be good to only write the additional bond in
!add_bondsif 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).