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tsoc
openmm
Commits
7c7dc751
Unverified
Commit
7c7dc751
authored
Apr 01, 2020
by
peastman
Committed by
GitHub
Apr 01, 2020
Browse files
Merge pull request #2626 from mark-mb/jama
Update JAMA to version 1.0.3
parents
d72de0c7
cdc8d9dc
Changes
3
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Showing
3 changed files
with
19 additions
and
14 deletions
+19
-14
libraries/jama/include/jama_cholesky.h
libraries/jama/include/jama_cholesky.h
+7
-4
libraries/jama/include/jama_eig.h
libraries/jama/include/jama_eig.h
+7
-8
libraries/jama/include/jama_svd.h
libraries/jama/include/jama_svd.h
+5
-2
No files found.
libraries/jama/include/jama_cholesky.h
View file @
7c7dc751
...
@@ -191,6 +191,9 @@ Array2D<Real> Cholesky<Real>::solve(const Array2D<Real> &B)
...
@@ -191,6 +191,9 @@ Array2D<Real> Cholesky<Real>::solve(const Array2D<Real> &B)
if
(
B
.
dim1
()
!=
n
)
if
(
B
.
dim1
()
!=
n
)
return
Array2D
<
Real
>
();
return
Array2D
<
Real
>
();
if
(
!
isspd
)
return
Arran2D
<
Real
>
();
Array2D
<
Real
>
X
=
B
.
copy
();
Array2D
<
Real
>
X
=
B
.
copy
();
int
nx
=
B
.
dim2
();
int
nx
=
B
.
dim2
();
...
@@ -224,9 +227,9 @@ Array2D<Real> Cholesky<Real>::solve(const Array2D<Real> &B)
...
@@ -224,9 +227,9 @@ Array2D<Real> Cholesky<Real>::solve(const Array2D<Real> &B)
// Solve L*y = b;
// Solve L*y = b;
for
(
int
j
=
0
;
j
<
nx
;
j
++
)
{
for
(
int
k
=
0
;
k
<
n
;
k
++
)
for
(
int
k
=
0
;
k
<
n
;
k
++
)
{
for
(
int
j
=
0
;
j
<
nx
;
j
++
)
{
{
for
(
int
i
=
0
;
i
<
k
;
i
++
)
for
(
int
i
=
0
;
i
<
k
;
i
++
)
X
[
k
][
j
]
-=
X
[
i
][
j
]
*
L_
[
k
][
i
];
X
[
k
][
j
]
-=
X
[
i
][
j
]
*
L_
[
k
][
i
];
...
@@ -235,10 +238,10 @@ Array2D<Real> Cholesky<Real>::solve(const Array2D<Real> &B)
...
@@ -235,10 +238,10 @@ Array2D<Real> Cholesky<Real>::solve(const Array2D<Real> &B)
}
}
// Solve L'*X = Y;
// Solve L'*X = Y;
for
(
int
j
=
0
;
j
<
nx
;
j
++
)
{
for
(
int
k
=
n
-
1
;
k
>=
0
;
k
--
)
for
(
int
k
=
n
-
1
;
k
>=
0
;
k
--
)
{
{
for
(
int
j
=
0
;
j
<
nx
;
j
++
)
{
for
(
int
i
=
k
+
1
;
i
<
n
;
i
++
)
for
(
int
i
=
k
+
1
;
i
<
n
;
i
++
)
X
[
k
][
j
]
-=
X
[
i
][
j
]
*
L_
[
i
][
k
];
X
[
k
][
j
]
-=
X
[
i
][
j
]
*
L_
[
i
][
k
];
X
[
k
][
j
]
/=
L_
[
k
][
k
];
X
[
k
][
j
]
/=
L_
[
k
][
k
];
...
...
libraries/jama/include/jama_eig.h
View file @
7c7dc751
...
@@ -663,21 +663,20 @@ class Eigenvalue
...
@@ -663,21 +663,20 @@ class Eigenvalue
// Double QR step involving rows l:n and columns m:n
// Double QR step involving rows l:n and columns m:n
for
(
int
k
=
m
;
k
<=
n
-
1
;
k
++
)
{
for
(
int
k
=
m
;
k
<=
n
-
1
;
k
++
)
{
int
notlast
=
(
k
!=
n
-
1
);
bool
notlast
=
(
k
!=
n
-
1
);
if
(
k
!=
m
)
{
if
(
k
!=
m
)
{
p
=
H
[
k
][
k
-
1
];
p
=
H
[
k
][
k
-
1
];
q
=
H
[
k
+
1
][
k
-
1
];
q
=
H
[
k
+
1
][
k
-
1
];
r
=
(
notlast
?
H
[
k
+
2
][
k
-
1
]
:
0.0
);
r
=
(
notlast
?
H
[
k
+
2
][
k
-
1
]
:
0.0
);
x
=
abs
(
p
)
+
abs
(
q
)
+
abs
(
r
);
x
=
abs
(
p
)
+
abs
(
q
)
+
abs
(
r
);
if
(
x
!=
0.0
)
{
if
(
x
==
0.0
)
{
continue
;
}
p
=
p
/
x
;
p
=
p
/
x
;
q
=
q
/
x
;
q
=
q
/
x
;
r
=
r
/
x
;
r
=
r
/
x
;
}
}
}
if
(
x
==
0.0
)
{
break
;
}
s
=
sqrt
(
p
*
p
+
q
*
q
+
r
*
r
);
s
=
sqrt
(
p
*
p
+
q
*
q
+
r
*
r
);
if
(
p
<
0
)
{
if
(
p
<
0
)
{
s
=
-
s
;
s
=
-
s
;
...
...
libraries/jama/include/jama_svd.h
View file @
7c7dc751
...
@@ -12,6 +12,8 @@
...
@@ -12,6 +12,8 @@
// for min(), max() below
// for min(), max() below
#include <cmath>
#include <cmath>
// for abs() below
// for abs() below
#include <limits>
// for numeric_limits
using
namespace
TNT
;
using
namespace
TNT
;
using
namespace
std
;
using
namespace
std
;
...
@@ -247,6 +249,7 @@ class SVD
...
@@ -247,6 +249,7 @@ class SVD
int
pp
=
p
-
1
;
int
pp
=
p
-
1
;
int
iter
=
0
;
int
iter
=
0
;
Real
eps
(
pow
(
2.0
,
-
52.0
));
Real
eps
(
pow
(
2.0
,
-
52.0
));
Real
tiny
=
numeric_limits
<
Real
>::
min
();
while
(
p
>
0
)
{
while
(
p
>
0
)
{
int
k
=
0
;
int
k
=
0
;
int
kase
=
0
;
int
kase
=
0
;
...
@@ -267,7 +270,7 @@ class SVD
...
@@ -267,7 +270,7 @@ class SVD
if
(
k
==
-
1
)
{
if
(
k
==
-
1
)
{
break
;
break
;
}
}
if
(
abs
(
e
[
k
])
<=
eps
*
(
abs
(
s
[
k
])
+
abs
(
s
[
k
+
1
])))
{
if
(
abs
(
e
[
k
])
<=
tiny
+
eps
*
(
abs
(
s
[
k
])
+
abs
(
s
[
k
+
1
])))
{
e
[
k
]
=
0.0
;
e
[
k
]
=
0.0
;
break
;
break
;
}
}
...
@@ -282,7 +285,7 @@ class SVD
...
@@ -282,7 +285,7 @@ class SVD
}
}
Real
t
(
(
ks
!=
p
?
abs
(
e
[
ks
])
:
0.
)
+
Real
t
(
(
ks
!=
p
?
abs
(
e
[
ks
])
:
0.
)
+
(
ks
!=
k
+
1
?
abs
(
e
[
ks
-
1
])
:
0.
));
(
ks
!=
k
+
1
?
abs
(
e
[
ks
-
1
])
:
0.
));
if
(
abs
(
s
[
ks
])
<=
eps
*
t
)
{
if
(
abs
(
s
[
ks
])
<=
tiny
+
eps
*
t
)
{
s
[
ks
]
=
0.0
;
s
[
ks
]
=
0.0
;
break
;
break
;
}
}
...
...
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