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Commit 2d9c3255 authored by Mark Friedrichs's avatar Mark Friedrichs
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Removed isNotReady() method

parent 1b99afd7
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plugins/freeEnergy/platforms/reference/src/gbsa/GBVISoftcoreParameters.cpp
View file @ 2d9c3255
......@@ -785,64 +785,6 @@ std::string GBVISoftcoreParameters::getStateString( const char* title ) const {
}
/**---------------------------------------------------------------------------------------
Return zero value if all parameters set; else return nonzero
@return ready status
--------------------------------------------------------------------------------------- */
int GBVISoftcoreParameters::isNotReady( void ) const {
// ---------------------------------------------------------------------------------------
static const char* methodName = "\nGBVISoftcoreParameters::isNotReady";
// ---------------------------------------------------------------------------------------
int isReady = ImplicitSolventParameters::isNotReady();
int errors = 0;
std::stringstream message;
message << methodName;
const RealOpenMM* scaledRadii = getScaledRadii();
if( scaledRadii == NULL || scaledRadii[0] <= 0.0 ){
errors++;
message << "\n scaledRadii are not set";
}
const RealOpenMM* gamma = getGammaParameters();
if( gamma == NULL ){
errors++;
message << "\n gamma parameters are not set";
}
// check scale factors are in correct units
RealOpenMM average, stdDev, maxValue, minValue;
int minIndex, maxIndex;
SimTKOpenMMUtilities::getArrayStatistics( getNumberOfAtoms(), scaledRadii, &average,
&stdDev, &minValue, &minIndex,
&maxValue, &maxIndex );
if( average < 0.3 || average > 2.0 || minValue < 0.1 ){
errors++;
message << "\n scale factors for atomic radii appear not to be set correctly -- radii should be in nm";
message << "\n average radius=" << average << " min radius=" << minValue << " at atom index=" << minIndex;
}
if( errors ){
message << std::endl;
(void) fprintf( stderr, "%s", message.str().c_str() );
}
errors += isReady;
return errors;
}
/**---------------------------------------------------------------------------------------
Set the force to use a cutoff.
......
plugins/freeEnergy/platforms/reference/src/gbsa/GBVISoftcoreParameters.h
View file @ 2d9c3255
......@@ -278,16 +278,6 @@ class GBVISoftcoreParameters : public ImplicitSolventParameters {
std::string getStateString( const char* title ) const;
/**---------------------------------------------------------------------------------------
Return zero value if all parameters set; else return nonzero
@return ready status
--------------------------------------------------------------------------------------- */
int isNotReady( void ) const;
/**---------------------------------------------------------------------------------------
Set the force to use a cutoff.
......
plugins/freeEnergy/platforms/reference/src/gbsa/ObcSoftcoreParameters.cpp
View file @ 2d9c3255
......@@ -615,58 +615,6 @@ std::string ObcSoftcoreParameters::getStateString( const char* title ) const {
}
/**---------------------------------------------------------------------------------------
Return zero value if all parameters set; else return nonzero
@return ready status
--------------------------------------------------------------------------------------- */
int ObcSoftcoreParameters::isNotReady( void ) const {
// ---------------------------------------------------------------------------------------
static const char* methodName = "\nObcSoftcoreParameters::isNotReady";
// ---------------------------------------------------------------------------------------
int isReady = ImplicitSolventParameters::isNotReady();
int errors = 0;
std::stringstream message;
message << methodName;
const RealOpenMM* scaledRadiusFactors = getScaledRadiusFactors();
if( scaledRadiusFactors == NULL || scaledRadiusFactors[0] <= 0.0 ){
errors++;
message << "\n scaledRadiusFactors is not set";
}
// check scale factors are in correct units
RealOpenMM average, stdDev, maxValue, minValue;
int minIndex, maxIndex;
SimTKOpenMMUtilities::getArrayStatistics( getNumberOfAtoms(), scaledRadiusFactors, &average,
&stdDev, &minValue, &minIndex,
&maxValue, &maxIndex );
if( average < 0.3 || average > 2.0 || minValue < 0.1 ){
errors++;
message << "\n scale factors for atomic radii appear not to be set correctly -- radii should be in nm";
message << "\n average radius=" << average << " min radius=" << minValue << " at atom index=" << minIndex;
}
if( errors ){
message << std::endl;
(void) fprintf( stderr, "%s", message.str().c_str() );
}
errors += isReady;
return errors;
}
/**---------------------------------------------------------------------------------------
Set the force to use a cutoff.
......
plugins/freeEnergy/platforms/reference/src/gbsa/ObcSoftcoreParameters.h
View file @ 2d9c3255
......@@ -283,16 +283,6 @@ class ObcSoftcoreParameters : public ImplicitSolventParameters {
std::string getStateString( const char* title ) const;
/**---------------------------------------------------------------------------------------
Return zero value if all parameters set; else return nonzero
@return ready status
--------------------------------------------------------------------------------------- */
int isNotReady( void ) const;
/**---------------------------------------------------------------------------------------
Set the force to use a cutoff.
......
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