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Release v2.11.6
Added
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A ring cure now refuses a closure that threads a ring already present, and registers
the rings it makes. Two halves of one gap.reject_threaded_rings, added in 2.11.4, asks whether a new ring would close around
an existing bond. It does not ask the converse --- whether dragging three monomers
together has run one of their bonds through a ring that was already there. Over ten
builds htpolynet-study found that second kind is mostly phenyls, which outnumber
triazines about six to one here, and that two of three were made by the cure rather
than by packing: one appeared in the same iteration as a triazine piercing, which is
what identifies the two as a single event.reject_new_threadingcloses it.Only threadings the ladder creates count. The participating monomers are surveyed
before the closure ladder and again after it, so a monomer that arrived from packing
already threaded is not silently refused every reaction for the rest of the build ---
one of those exists in their data.The second half is that
Topology.ringsnever contained a cure-formed ring.
detect_rings()runs once per molecule template and the list is replicated at system
build; nothing updated it afterwards, and the product splice did not register the
triazine it creates. So every ring the ring cure ever made was invisible to every
ring-aware check in htpolynet --- including CURE's ownpierces_ring, which means a
pairwise crosslink could thread a previously formed triazine with nothing noticing.
form_ringsnow registers each ring as it makes it.No evidence yet that threading of either kind measurably affects Tg or density; the
case for both filters is mechanism, not measured harm. Set
ring_cure.reject_new_threading: falseto reproduce the old behavior.
Changed
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The box and density figures in the 2.11.5 and 2.11.4 notes below are retracted.
Both releases quote traces --- +27.9% in volume, path 0.4104 nm, a two-regime
expansion and contraction --- produced byrelaxandequilibraterunning against
the ladder topology, which is the defect 2.11.5 fixes. The box was responding to a
restrained, unbonded system, so those numbers describe nothing real and should not be
requoted. They are left in place rather than rewritten, because the releases went out
with them.What survives unaffected: conversion, ring counts and iteration counts, which are
decided before those stages run; the threading filter's validation; the constant-volume
control, since NVT cannot move the box whatever topology it reads; and every
measurement from the pairwise route, which writes its topology correctly.