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Commit f32b045b authored by Valerio Mariani's avatar Valerio Mariani
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Updated documentation

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...@@ -89,12 +89,17 @@ ...@@ -89,12 +89,17 @@
:returns: the Local Distance Difference Test score :returns: the Local Distance Difference Test score
.. function:: LDTHA(model, distance_list, sequence_separation=0); .. function:: LDDTHA(model, distance_list, sequence_separation=0);
This function calculates the Local Distance Difference Test - High Accuracy score (see previous functions). This function calculates the Local Distance Difference Test - High Accuracy score (see previous functions).
The High Accuracy name comes from the fact that the tolerance levels used by this function are the same The High Accuracy name comes from the fact that the tolerance levels used by this function are the same
as the thresholds used by GDT-HA (0.5, 1, 2, and 4 Angstrom). as the thresholds used by GDT-HA (0.5, 1, 2, and 4 Angstrom).
The function only compares the input distance list to the first chain of the model structure
The local Local Distance Difference Test score values are stored in the ResidueHandles of the model passed to the
function in a float property called "locallddt"
A sequence separation parameter can be passed to the function. If this happens, only distances between residues A sequence separation parameter can be passed to the function. If this happens, only distances between residues
whose separation is higher than the provided parameter are considered when computing the score whose separation is higher than the provided parameter are considered when computing the score
...@@ -209,6 +214,9 @@ The following function detects steric clashes in atomic structures. Two atoms ar ...@@ -209,6 +214,9 @@ The following function detects steric clashes in atomic structures. Two atoms ar
the sidechain, only the sidechain atoms are removed. This behavior is changed the sidechain, only the sidechain atoms are removed. This behavior is changed
by the always_remove_bb flag: when the flag is set to True the whole residue is removed even if by the always_remove_bb flag: when the flag is set to True the whole residue is removed even if
a clash is just detected in the side-chain. a clash is just detected in the side-chain.
The function performs the filtering directly on the the entity which is passed as an argument. The entity
gets altered by the function.
Two atoms are defined as clashing if their distance is shorter than the reference distance minus a tolerance Two atoms are defined as clashing if their distance is shorter than the reference distance minus a tolerance
threshold. The information about the clashing distances and the tolerance thresholds for all possible pairs of threshold. The information about the clashing distances and the tolerance thresholds for all possible pairs of
...@@ -231,6 +239,9 @@ The following function detects steric clashes in atomic structures. Two atoms ar ...@@ -231,6 +239,9 @@ The following function detects steric clashes in atomic structures. Two atoms ar
part of the sidechain, only the sidechain is removed. This behavior is changed part of the sidechain, only the sidechain is removed. This behavior is changed
by the always_remove_bb flag: when the flag is set to True the whole residue is removed even if by the always_remove_bb flag: when the flag is set to True the whole residue is removed even if
a violation is just detected in the side-chain a violation is just detected in the side-chain
The function performs the filtering directly on the the entity which is passed as an argument. The entity
gets altered by the function.
A violation is defined as a bond length that lies outside of the range: [mean_length-std_dev*bond_tolerance <-> meanlength+std_dev*bond_tolerance] or an angle width lying outside of the range [mean_width-std_dev*angle_tolerance <-> mean_width+std_dev*angle_tolerance ]. The information about the mean lengths and widths and the corresponding standard deviations is passed to the function using two parameters. A violation is defined as a bond length that lies outside of the range: [mean_length-std_dev*bond_tolerance <-> meanlength+std_dev*bond_tolerance] or an angle width lying outside of the range [mean_width-std_dev*angle_tolerance <-> mean_width+std_dev*angle_tolerance ]. The information about the mean lengths and widths and the corresponding standard deviations is passed to the function using two parameters.
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