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schwede
ProMod3
Commits
697db023
Commit
697db023
authored
7 years ago
by
Studer Gabriel
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core/src/superpose.hh
+19
-19
19 additions, 19 deletions
core/src/superpose.hh
with
19 additions
and
19 deletions
core/src/superpose.hh
+
19
−
19
View file @
697db023
...
@@ -31,15 +31,15 @@ typedef std::vector<EMatX3,Eigen::aligned_allocator<EMatX3> > EMatX3List;
...
@@ -31,15 +31,15 @@ typedef std::vector<EMatX3,Eigen::aligned_allocator<EMatX3> > EMatX3List;
// Get minimal possible RMSD between points defined in pos_one and pos_two
// Get minimal possible RMSD between points defined in pos_one and pos_two
Real
SuperposedRMSD
(
EMatX3
&
pos_one
,
EMatX3
&
pos_two
,
Real
SuperposedRMSD
(
EMatX3
&
pos_one
,
EMatX3
&
pos_two
,
bool
apply_superposition
=
false
);
bool
apply_superposition
=
false
);
// Get transformation to superpose points in pos_one onto the ones in pos_two
// Get transformation to superpose points in pos_one onto the ones in pos_two
geom
::
Mat4
MinRMSDSuperposition
(
EMatX3
&
pos_one
,
EMatX3
&
pos_two
,
geom
::
Mat4
MinRMSDSuperposition
(
EMatX3
&
pos_one
,
EMatX3
&
pos_two
,
bool
apply_superposition
=
false
);
bool
apply_superposition
=
false
);
// Get both things...
// Get both things...
std
::
pair
<
geom
::
Mat4
,
Real
>
Superposition
(
EMatX3
&
pos_one
,
EMatX3
&
pos_two
,
std
::
pair
<
geom
::
Mat4
,
Real
>
Superposition
(
EMatX3
&
pos_one
,
EMatX3
&
pos_two
,
bool
apply_superposition
=
false
);
bool
apply_superposition
=
false
);
// Fill matrix with pairwise RMSD values
// Fill matrix with pairwise RMSD values
// The positions you pass will be centered, their mean will be the origin...
// The positions you pass will be centered, their mean will be the origin...
...
@@ -52,32 +52,32 @@ void FillRMSDMatrix(EMatX3List& position_list, Real** data);
...
@@ -52,32 +52,32 @@ void FillRMSDMatrix(EMatX3List& position_list, Real** data);
// Get minimal possible RMSD between points defined in pos_one and pos_two
// Get minimal possible RMSD between points defined in pos_one and pos_two
Real
SuperposedRMSD
(
EMatX3
&
pos_one
,
EMatX3
&
pos_two
,
Real
SuperposedRMSD
(
EMatX3
&
pos_one
,
EMatX3
&
pos_two
,
uint
max_iterations
,
uint
max_iterations
,
Real
distance_thresh
,
Real
distance_thresh
,
std
::
vector
<
uint
>&
indices
,
std
::
vector
<
uint
>&
indices
,
bool
apply_superposition
=
false
);
bool
apply_superposition
=
false
);
// Get transformation to superpose points in pos_one onto the ones in pos_two
// Get transformation to superpose points in pos_one onto the ones in pos_two
geom
::
Mat4
MinRMSDSuperposition
(
EMatX3
&
pos_one
,
EMatX3
&
pos_two
,
geom
::
Mat4
MinRMSDSuperposition
(
EMatX3
&
pos_one
,
EMatX3
&
pos_two
,
uint
max_iterations
,
uint
max_iterations
,
Real
distance_thresh
,
Real
distance_thresh
,
std
::
vector
<
uint
>&
indices
,
std
::
vector
<
uint
>&
indices
,
bool
apply_superposition
=
false
);
bool
apply_superposition
=
false
);
// Get both things...
// Get both things...
std
::
pair
<
geom
::
Mat4
,
Real
>
Superposition
(
EMatX3
&
pos_one
,
EMatX3
&
pos_two
,
std
::
pair
<
geom
::
Mat4
,
Real
>
Superposition
(
EMatX3
&
pos_one
,
EMatX3
&
pos_two
,
uint
max_iterations
,
uint
max_iterations
,
Real
distance_thresh
,
Real
distance_thresh
,
std
::
vector
<
uint
>&
indices
,
std
::
vector
<
uint
>&
indices
,
bool
apply_superposition
=
false
);
bool
apply_superposition
=
false
);
void
RigidBlocks
(
EMatX3
&
pos_one
,
EMatX3
&
pos_two
,
void
RigidBlocks
(
EMatX3
&
pos_one
,
EMatX3
&
pos_two
,
uint
window_length
,
uint
window_length
,
uint
max_iterations
,
uint
max_iterations
,
Real
distance_thresh
,
Real
distance_thresh
,
std
::
vector
<
std
::
vector
<
uint
>
>&
indices
,
std
::
vector
<
std
::
vector
<
uint
>
>&
indices
,
std
::
vector
<
geom
::
Mat4
>&
transformations
);
std
::
vector
<
geom
::
Mat4
>&
transformations
);
// Fill row of given Eigen Matrix with 3 entries of Vec3
// Fill row of given Eigen Matrix with 3 entries of Vec3
...
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