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New Hybrid Modules #1309

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582ffaa
setup hybrid module
jamesmkrieger Feb 16, 2021
830d84e
adaptive ANM hybrid method
jamesmkrieger Feb 16, 2021
21b005e
added filename to writePDBFixed
jamesmkrieger Feb 16, 2021
d925e9b
saveEnsemble works for AdaptiveHybrid
jamesmkrieger Feb 17, 2021
a83133a
setAtoms fixes
jamesmkrieger Feb 17, 2021
fac7df2
added ensemble filtering
jamesmkrieger Feb 17, 2021
c7cab38
import hybrid before ensemble
jamesmkrieger Feb 17, 2021
003d486
tightened imports
jamesmkrieger Feb 17, 2021
d59c9f2
added direction mode
jamesmkrieger Feb 18, 2021
ff2fd5e
aANM convergence docs fix
jamesmkrieger Feb 18, 2021
7ca495d
moved hybrid methods back to dynamics
jamesmkrieger Feb 18, 2021
901e607
clustenm docs fix
jamesmkrieger Feb 19, 2021
9ae1cdf
AdaptiveHybrid_docs_fix
jamesmkrieger Feb 22, 2021
b386c99
AdaptiveHybrid warning fix
jamesmkrieger Feb 22, 2021
593b003
remove changes to clustenm
jamesmkrieger Feb 22, 2021
f5304e7
added comd
jamesmkrieger Feb 24, 2021
e37de5e
comd checks input arguments
jamesmkrieger Feb 24, 2021
43398ed
CoMD as hybrid method
jamesmkrieger Feb 24, 2021
05ef051
comd n_modes
jamesmkrieger Feb 25, 2021
a834ef9
adaptive ANM changes
jamesmkrieger Feb 26, 2021
310b931
comd bug fix
jamesmkrieger Feb 26, 2021
03aad7d
comd convergence parameters
jamesmkrieger Feb 26, 2021
11b40c8
suppressed logs
jamesmkrieger Feb 26, 2021
df83906
save CoMD ensemble
jamesmkrieger Feb 26, 2021
5b02777
added getCoordsB
jamesmkrieger Feb 26, 2021
eed201b
error fix
jamesmkrieger Feb 26, 2021
90dffc6
add calcConvergenceRMSDs
jamesmkrieger Feb 26, 2021
87101ce
init coordsB and indicesB
jamesmkrieger Feb 26, 2021
7afcf7e
ConvergenceRMSDs bug fix
jamesmkrieger Mar 1, 2021
0ad0f0a
comd comment fixes
jamesmkrieger Mar 2, 2021
028bb0f
Merge branch 'master' of github.com:prody/ProDy into hybrid
jamesmkrieger Mar 2, 2021
05c1581
fixed import error
jamesmkrieger Mar 2, 2021
d164095
comment acceptance_ratio is f
jamesmkrieger Mar 2, 2021
9bd1782
added comd to saveEnsemble
jamesmkrieger Mar 3, 2021
fbfe58c
Merge branch 'master' of github.com:prody/ProDy into hybrid
jamesmkrieger Dec 20, 2021
b69bb4e
Merge branch 'master' of https://github.com/prody/ProDy into hybrid
jamesmkrieger Mar 9, 2022
77d2b67
Merge branch 'master' of github.com:prody/ProDy into hybrid
jamesmkrieger Feb 29, 2024
c2e9762
Merge branch 'scipion_minimal' into hybrid
jamesmkrieger Feb 29, 2024
313be4c
Merge branch 'master' of github.com:prody/ProDy into hybrid
jamesmkrieger Mar 28, 2024
8b9a1e7
Merge branch 'main' of github.com:prody/ProDy into hybrid
jamesmkrieger Aug 14, 2024
9316df3
fix bad merge
jamesmkrieger Aug 14, 2024
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12 changes: 12 additions & 0 deletions prody/dynamics/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -348,6 +348,14 @@
from .adaptive import *
__all__.extend(adaptive.__all__)

from . import hybrid
from .hybrid import *
__all__.extend(hybrid.__all__)

from . import comd
from .comd import *
__all__.extend(comd.__all__)

from . import clustenm
from .clustenm import *
__all__.extend(clustenm.__all__)
Expand All @@ -356,9 +364,13 @@
from .essa import *
__all__.extend(essa.__all__)


# workaround for circular dependency to accommodate original design style
from prody.ensemble import functions
functions.Hybrid = Hybrid
functions.ClustENM = ClustENM
functions.AdaptiveHybrid = AdaptiveHybrid
functions.CoMD = CoMD

from . import lda
from .lda import *
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