Candidate_v1.7.0
stable
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Last change
on this file since a93896 was c98620, checked in by Frederik Heber <frederik.heber@…>, 4 years ago |
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FIX: StreamFactory did not set BindingModel.
- we streamed into a default potential instance but this does not set
the BindingModel. Now, we use the particle types from that deseralized
instance and instantiate a new potential that then also generates the
BindingModel.
- added output operator to BindingModel.
- TEST: This fixes the fit-compound-potential regression test case.
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Property mode
set to
100644
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File size:
318 bytes
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| 1 | constant: energy_offset=-75.8415;
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| 2 | harmonic_angle: particle_type1=1, particle_type2=8, particle_type3=1, spring_constant=0.742411, equilibrium_distance=-0.300325;
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| 3 | harmonic_bond: particle_type1=1, particle_type2=8, spring_constant=0.0372108, equilibrium_distance=1.33548;
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