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tsoc
openmm
Commits
feec33e6
Commit
feec33e6
authored
Jul 01, 2016
by
Saurabh Belsare
Browse files
Had inadvertantly deleted more variables than were necessary, leading to errors. Fixed that.
parent
4a68a61c
Changes
2
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2 changed files
with
6 additions
and
1 deletion
+6
-1
plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp
plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp
+0
-1
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.h
...erence/src/SimTKReference/AmoebaReferenceMultipoleForce.h
+6
-0
No files found.
plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp
View file @
feec33e6
...
@@ -117,7 +117,6 @@ void AmoebaMultipoleForce::setPmeGridDimensions(const std::vector<int>& gridDime
...
@@ -117,7 +117,6 @@ void AmoebaMultipoleForce::setPmeGridDimensions(const std::vector<int>& gridDime
nx
=
gridDimension
[
0
];
nx
=
gridDimension
[
0
];
ny
=
gridDimension
[
1
];
ny
=
gridDimension
[
1
];
nz
=
gridDimension
[
2
];
nz
=
gridDimension
[
2
];
>>>>>>>
upstream
/
master
}
}
void
AmoebaMultipoleForce
::
getPMEParametersInContext
(
const
Context
&
context
,
double
&
alpha
,
int
&
nx
,
int
&
ny
,
int
&
nz
)
const
{
void
AmoebaMultipoleForce
::
getPMEParametersInContext
(
const
Context
&
context
,
double
&
alpha
,
int
&
nx
,
int
&
ny
,
int
&
nz
)
const
{
...
...
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.h
View file @
feec33e6
...
@@ -688,6 +688,9 @@ protected:
...
@@ -688,6 +688,9 @@ protected:
RealOpenMM
quadrupole
[
6
];
RealOpenMM
quadrupole
[
6
];
RealVec
sphericalDipole
;
RealVec
sphericalDipole
;
RealOpenMM
sphericalQuadrupole
[
5
];
RealOpenMM
sphericalQuadrupole
[
5
];
RealOpenMM
thole
;
RealOpenMM
dampingFactor
;
RealOpenMM
polarity
;
};
};
/**
/**
...
@@ -730,6 +733,9 @@ protected:
...
@@ -730,6 +733,9 @@ protected:
RealOpenMM
_uScale
[
5
];
RealOpenMM
_uScale
[
5
];
std
::
vector
<
TransformedMultipole
>
_transformed
;
std
::
vector
<
TransformedMultipole
>
_transformed
;
std
::
vector
<
RealVec
>
_fixedMultipoleField
;
std
::
vector
<
RealVec
>
_fixedMultipoleFieldPolar
;
std
::
vector
<
RealVec
>
_inducedDipole
;
std
::
vector
<
RealVec
>
_inducedDipolePolar
;
std
::
vector
<
RealVec
>
_inducedDipolePolar
;
std
::
vector
<
std
::
vector
<
RealVec
>
>
_ptDipoleP
;
std
::
vector
<
std
::
vector
<
RealVec
>
>
_ptDipoleP
;
std
::
vector
<
std
::
vector
<
RealVec
>
>
_ptDipoleD
;
std
::
vector
<
std
::
vector
<
RealVec
>
>
_ptDipoleD
;
...
...
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