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Functions
gmx::anonymous_namespace{read_params.cpp} Namespace Reference

Functions

void checkMtsConsistency (const t_inputrec &inputrec, warninp_t wi)
 Check multiple time-stepping consistency between AWH and pull and/or FEP. More...
 
void checkPullDimParams (const std::string &prefix, AwhDimParams *dimParams, const pull_params_t &pull_params, warninp_t wi)
 Check the parameters of an AWH bias pull dimension. More...
 
void checkFepLambdaDimParams (const std::string &prefix, const AwhDimParams *dimParams, const t_lambda *lambdaParams, const int efep, warninp_t wi)
 Check parameters of an AWH bias in a free energy lambda state dimension. More...
 
void checkFepLambdaDimDecouplingConsistency (const gmx_mtop_t &mtop, warninp_t wi)
 Check that AWH FEP is not combined with incompatible decoupling. More...
 
void readDimParams (std::vector< t_inpfile > *inp, const std::string &prefix, AwhDimParams *dimParams, warninp_t wi, bool bComment)
 Read parameters of an AWH bias dimension. More...
 
void checkDimParams (const std::string &prefix, AwhDimParams *dimParams, const t_inputrec *ir, warninp_t wi)
 Check the parameters of an AWH bias dimension. More...
 
void checkInputConsistencyAwhBias (const AwhBiasParams &awhBiasParams, warninp_t wi)
 Check consistency of input at the AWH bias level. More...
 
void readBiasParams (std::vector< t_inpfile > *inp, AwhBiasParams *awhBiasParams, const std::string &prefix, warninp_t wi, bool bComment)
 Read parameters of an AWH bias. More...
 
void checkBiasParams (const AwhBiasParams *awhBiasParams, const std::string &prefix, const t_inputrec *ir, warninp_t wi)
 Check the parameters of an AWH bias. More...
 
void checkInputConsistencyAwh (const AwhParams &awhParams, warninp_t wi)
 Check consistency of input at the AWH level. More...
 

Function Documentation

void gmx::anonymous_namespace{read_params.cpp}::checkBiasParams ( const AwhBiasParams *  awhBiasParams,
const std::string &  prefix,
const t_inputrec *  ir,
warninp_t  wi 
)

Check the parameters of an AWH bias.

Parameters
[in]awhBiasParamsAWH dimensional parameters.
[in]prefixPrefix for bias parameters.
[in]irInput parameter struct.
[in,out]wiStruct for bookeeping warnings.
void gmx::anonymous_namespace{read_params.cpp}::checkDimParams ( const std::string &  prefix,
AwhDimParams *  dimParams,
const t_inputrec *  ir,
warninp_t  wi 
)

Check the parameters of an AWH bias dimension.

Parameters
[in]prefixPrefix for dimension parameters.
[in,out]dimParamsAWH dimensional parameters.
[in]irInput parameter struct.
[in,out]wiStruct for bookeeping warnings.
void gmx::anonymous_namespace{read_params.cpp}::checkFepLambdaDimDecouplingConsistency ( const gmx_mtop_t &  mtop,
warninp_t  wi 
)

Check that AWH FEP is not combined with incompatible decoupling.

Parameters
[in]mtopSystem topology.
[in,out]wiStruct for bookeeping warnings.
void gmx::anonymous_namespace{read_params.cpp}::checkFepLambdaDimParams ( const std::string &  prefix,
const AwhDimParams *  dimParams,
const t_lambda *  lambdaParams,
const int  efep,
warninp_t  wi 
)

Check parameters of an AWH bias in a free energy lambda state dimension.

Parameters
[in]prefixPrefix for dimension parameters.
[in,out]dimParamsAWH dimensional parameters.
[in]lambdaParamsThe free energy lambda related parameters.
[in]efepThis is the type of FEP calculation (efep enumerator).
[in,out]wiStruct for bookeeping warnings.
void gmx::anonymous_namespace{read_params.cpp}::checkInputConsistencyAwh ( const AwhParams &  awhParams,
warninp_t  wi 
)

Check consistency of input at the AWH level.

Parameters
[in]awhParamsAWH parameters.
[in,out]wiStruct for bookkeeping warnings.
void gmx::anonymous_namespace{read_params.cpp}::checkInputConsistencyAwhBias ( const AwhBiasParams &  awhBiasParams,
warninp_t  wi 
)

Check consistency of input at the AWH bias level.

Parameters
[in]awhBiasParamsAWH bias parameters.
[in,out]wiStruct for bookkeeping warnings.
void gmx::anonymous_namespace{read_params.cpp}::checkMtsConsistency ( const t_inputrec &  inputrec,
warninp_t  wi 
)

Check multiple time-stepping consistency between AWH and pull and/or FEP.

Parameters
[in]inputrecInputput parameter struct.
[in,out]wiStruct for bookeeping warnings.
void gmx::anonymous_namespace{read_params.cpp}::checkPullDimParams ( const std::string &  prefix,
AwhDimParams *  dimParams,
const pull_params_t &  pull_params,
warninp_t  wi 
)

Check the parameters of an AWH bias pull dimension.

Parameters
[in]prefixPrefix for dimension parameters.
[in,out]dimParamsAWH dimensional parameters.
[in]pull_paramsPull parameters.
[in,out]wiStruct for bookeeping warnings.
void gmx::anonymous_namespace{read_params.cpp}::readBiasParams ( std::vector< t_inpfile > *  inp,
AwhBiasParams *  awhBiasParams,
const std::string &  prefix,
warninp_t  wi,
bool  bComment 
)

Read parameters of an AWH bias.

Parameters
[in,out]inpInput file entries.
[in,out]awhBiasParamsAWH dimensional parameters.
[in]prefixPrefix for bias parameters.
[in,out]wiStruct for bookeeping warnings.
[in]bCommentTrue if comments should be printed.
void gmx::anonymous_namespace{read_params.cpp}::readDimParams ( std::vector< t_inpfile > *  inp,
const std::string &  prefix,
AwhDimParams *  dimParams,
warninp_t  wi,
bool  bComment 
)

Read parameters of an AWH bias dimension.

Parameters
[in,out]inpInput file entries.
[in]prefixPrefix for dimension parameters.
[in,out]dimParamsAWH dimensional parameters.
[in,out]wiStruct for bookeeping warnings.
[in]bCommentTrue if comments should be printed.