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tsoc
openmm
Commits
8086b201
Commit
8086b201
authored
Mar 17, 2011
by
Peter Eastman
Browse files
Further cleanup to reference platform - mostly deleting lots of unnecessary "default return" values
parent
51475608
Changes
61
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1 changed file
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12 additions
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65 deletions
+12
-65
plugins/freeEnergy/platforms/reference/src/gbsa/ObcSoftcoreParameters.h
...ergy/platforms/reference/src/gbsa/ObcSoftcoreParameters.h
+12
-65
No files found.
plugins/freeEnergy/platforms/reference/src/gbsa/ObcSoftcoreParameters.h
View file @
8086b201
...
@@ -70,18 +70,6 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
...
@@ -70,18 +70,6 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
RealOpenMM
periodicBoxSize
[
3
];
RealOpenMM
periodicBoxSize
[
3
];
RealOpenMM
cutoffDistance
;
RealOpenMM
cutoffDistance
;
/**---------------------------------------------------------------------------------------
Set solvent dielectric (Simbios)
@param dielectricOffset solvent dielectric
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int
setDielectricOffset
(
RealOpenMM
dielectricOffset
);
public:
public:
/**---------------------------------------------------------------------------------------
/**---------------------------------------------------------------------------------------
...
@@ -118,11 +106,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
...
@@ -118,11 +106,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param obcType OBC type (ObcTypeI or ObcTypeII -- Eq. 7 or 8)
@param obcType OBC type (ObcTypeI or ObcTypeII -- Eq. 7 or 8)
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
--------------------------------------------------------------------------------------- */
int
setObcTypeParameters
(
ObcSoftcoreParameters
::
ObcType
obcType
);
void
setObcTypeParameters
(
ObcSoftcoreParameters
::
ObcType
obcType
);
/**---------------------------------------------------------------------------------------
/**---------------------------------------------------------------------------------------
...
@@ -182,11 +168,11 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
...
@@ -182,11 +168,11 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
--------------------------------------------------------------------------------------- */
--------------------------------------------------------------------------------------- */
int
setScaledRadiusFactors
(
RealOpenMM
*
scaledRadiusFactors
);
void
setScaledRadiusFactors
(
RealOpenMM
*
scaledRadiusFactors
);
#if RealOpenMMType == 0
#if RealOpenMMType == 0
int
setScaledRadiusFactors
(
float
*
scaledRadiusFactors
);
void
setScaledRadiusFactors
(
float
*
scaledRadiusFactors
);
#endif
#endif
int
setScaledRadiusFactors
(
const
RealOpenMMVector
&
scaledRadiusFactors
);
void
setScaledRadiusFactors
(
const
RealOpenMMVector
&
scaledRadiusFactors
);
/**---------------------------------------------------------------------------------------
/**---------------------------------------------------------------------------------------
...
@@ -195,34 +181,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
...
@@ -195,34 +181,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param ownScaledRadiusFactors flag indicating whether scale factors
@param ownScaledRadiusFactors flag indicating whether scale factors
array should be deleted
array should be deleted
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
int
setOwnScaleFactors
(
int
ownScaledRadiusFactors
);
/**---------------------------------------------------------------------------------------
Assign standard radii for GB/SA methods other than ACE;
taken from Macromodel and OPLS-AA, except for hydrogens (Simbios)
Logic based on logic in Tinker's ksolv.f
Currently only works for standard amino acid atoms
If invalid atom name is encountered, a message is printed to log file and the
radius for that atom is set to 1.0f
@param numberOfAtoms number of atoms
@param atomNames array of atom names from GMX top data struct
@param radii array to store Macromodel radii for each atom
@param log if set, then print error messages to log file
@return SimTKOpenMMCommon::DefaultReturn always
--------------------------------------------------------------------------------------- */
--------------------------------------------------------------------------------------- */
int
getMacroModelAtomicRadii
(
int
numberOfAtoms
,
void
setOwnScaleFactors
(
int
ownScaledRadiusFactors
);
char
***
atomNames
,
RealOpenMM
*
radii
,
FILE
*
log
);
/**---------------------------------------------------------------------------------------
/**---------------------------------------------------------------------------------------
...
@@ -240,11 +201,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
...
@@ -240,11 +201,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param atomicRadii array of atomic radii
@param atomicRadii array of atomic radii
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
--------------------------------------------------------------------------------------- */
int
setAtomicRadii
(
RealOpenMM
*
atomicRadii
);
void
setAtomicRadii
(
RealOpenMM
*
atomicRadii
);
/**---------------------------------------------------------------------------------------
/**---------------------------------------------------------------------------------------
...
@@ -252,11 +211,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
...
@@ -252,11 +211,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param atomicRadii vector of atomic radii
@param atomicRadii vector of atomic radii
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
--------------------------------------------------------------------------------------- */
int
setAtomicRadii
(
const
RealOpenMMVector
&
atomicRadii
);
void
setAtomicRadii
(
const
RealOpenMMVector
&
atomicRadii
);
/**---------------------------------------------------------------------------------------
/**---------------------------------------------------------------------------------------
...
@@ -289,11 +246,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
...
@@ -289,11 +246,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param distance the cutoff distance
@param distance the cutoff distance
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
--------------------------------------------------------------------------------------- */
int
setUseCutoff
(
RealOpenMM
distance
);
void
setUseCutoff
(
RealOpenMM
distance
);
/**---------------------------------------------------------------------------------------
/**---------------------------------------------------------------------------------------
...
@@ -319,11 +274,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
...
@@ -319,11 +274,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param boxSize the X, Y, and Z widths of the periodic box
@param boxSize the X, Y, and Z widths of the periodic box
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
--------------------------------------------------------------------------------------- */
int
setPeriodic
(
RealOpenMM
*
boxSize
);
void
setPeriodic
(
RealOpenMM
*
boxSize
);
/**---------------------------------------------------------------------------------------
/**---------------------------------------------------------------------------------------
...
@@ -348,11 +301,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
...
@@ -348,11 +301,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param ownNonPolarScaleFactors flag indicating whether scale factors
@param ownNonPolarScaleFactors flag indicating whether scale factors
array should be deleted
array should be deleted
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
--------------------------------------------------------------------------------------- */
int
setOwnNonPolarScaleFactors
(
int
ownNonPolarScaleFactors
);
void
setOwnNonPolarScaleFactors
(
int
ownNonPolarScaleFactors
);
/**---------------------------------------------------------------------------------------
/**---------------------------------------------------------------------------------------
...
@@ -371,11 +322,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
...
@@ -371,11 +322,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param nonPolarScaleFactors nonpolar scale factors
@param nonPolarScaleFactors nonpolar scale factors
@return array
--------------------------------------------------------------------------------------- */
--------------------------------------------------------------------------------------- */
int
setNonPolarScaleFactors
(
const
RealOpenMMVector
&
nonPolarScaleFactors
);
void
setNonPolarScaleFactors
(
const
RealOpenMMVector
&
nonPolarScaleFactors
);
/**---------------------------------------------------------------------------------------
/**---------------------------------------------------------------------------------------
...
@@ -383,11 +332,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
...
@@ -383,11 +332,9 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
@param nonPolarPrefactor solute dielectric
@param nonPolarPrefactor solute dielectric
@return SimTKOpenMMCommon::DefaultReturn
--------------------------------------------------------------------------------------- */
--------------------------------------------------------------------------------------- */
int
setNonPolarPrefactor
(
RealOpenMM
nonPolarPrefactor
);
void
setNonPolarPrefactor
(
RealOpenMM
nonPolarPrefactor
);
};
};
...
...
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