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jamesmkrieger committed Nov 15, 2024
1 parent 4c4350d commit 07ef035
Showing 1 changed file with 11 additions and 3 deletions.
14 changes: 11 additions & 3 deletions prody/proteins/interactions.py
Original file line number Diff line number Diff line change
Expand Up @@ -1336,7 +1336,7 @@ def calcDisulfideBonds(atoms, **kwargs):
:arg atoms: an Atomic object from which residues are selected
:type atoms: :class:`.Atomic`
:arg distDB: non-zero value, maximal distance between atoms of hydrophobic residues.
:arg distDB: non-zero value, maximal distance between atoms of cysteine residues.
default is 3.
distA works too
:type distDB: int, float
Expand Down Expand Up @@ -1455,7 +1455,7 @@ def calcMetalInteractions(atoms, distA=3.0, extraIons=['FE'], excluded_ions=['SO

def calcInteractionsMultipleFrames(atoms, interaction_type, trajectory, **kwargs):
"""Compute selected type interactions for DCD trajectory or multi-model PDB
using default parameters."""
using default parameters or those from kwargs."""

try:
coords = getCoords(atoms)
Expand Down Expand Up @@ -1580,10 +1580,12 @@ def calcHydrogenBondsTrajectory(atoms, trajectory=None, **kwargs):
:arg distA: non-zero value, maximal distance between donor and acceptor.
default is 3.5
distDA also works
:type distA: int, float
:arg angle: non-zero value, maximal (180 - D-H-A angle) (donor, hydrogen, acceptor).
default is 40.
angleDHA also works
:type angle: int, float
:arg seq_cutoff: non-zero value, interactions will be found between atoms with index differences
Expand Down Expand Up @@ -1624,6 +1626,7 @@ def calcSaltBridgesTrajectory(atoms, trajectory=None, **kwargs):
:arg distA: non-zero value, maximal distance between center of masses
of N and O atoms of negatively and positevely charged residues.
default is 5.
distSB also works
:type distA: int, float
:arg selection: selection string
Expand Down Expand Up @@ -1660,6 +1663,7 @@ def calcRepulsiveIonicBondingTrajectory(atoms, trajectory=None, **kwargs):
:arg distA: non-zero value, maximal distance between center of masses
between N-N or O-O atoms of residues.
default is 4.5.
distRB also works
:type distA: int, float
:arg selection: selection string
Expand Down Expand Up @@ -1696,6 +1700,7 @@ def calcPiStackingTrajectory(atoms, trajectory=None, **kwargs):
:arg distA: non-zero value, maximal distance between center of masses
of residues aromatic rings.
default is 5.
distPS also works
:type distA: int, float
:arg angle_min: minimal angle between aromatic rings.
Expand Down Expand Up @@ -1740,6 +1745,7 @@ def calcPiCationTrajectory(atoms, trajectory=None, **kwargs):
:arg distA: non-zero value, maximal distance between center of masses of aromatic ring
and positively charge group.
default is 5.
distPC also works
:type distA: int, float
:arg selection: selection string
Expand Down Expand Up @@ -1775,6 +1781,7 @@ def calcHydrophobicTrajectory(atoms, trajectory=None, **kwargs):
:arg distA: non-zero value, maximal distance between atoms of hydrophobic residues.
default is 4.5.
distHPh also works
:type distA: int, float
:arg selection: selection string
Expand Down Expand Up @@ -1807,8 +1814,9 @@ def calcDisulfideBondsTrajectory(atoms, trajectory=None, **kwargs):
:arg trajectory: trajectory file
:type trajectory: class:`.Trajectory`
:arg distA: non-zero value, maximal distance between atoms of hydrophobic residues.
:arg distA: non-zero value, maximal distance between atoms of cysteine residues.
default is 2.5.
distDB also works
:type distA: int, float
:arg start_frame: index of first frame to read
Expand Down

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