Gromacs
2021
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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... | |
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.
[in] | awhBiasParams | AWH dimensional parameters. |
[in] | prefix | Prefix for bias parameters. |
[in] | ir | Input parameter struct. |
[in,out] | wi | Struct 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.
[in] | prefix | Prefix for dimension parameters. |
[in,out] | dimParams | AWH dimensional parameters. |
[in] | ir | Input parameter struct. |
[in,out] | wi | Struct 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.
[in] | mtop | System topology. |
[in,out] | wi | Struct 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.
[in] | prefix | Prefix for dimension parameters. |
[in,out] | dimParams | AWH dimensional parameters. |
[in] | lambdaParams | The free energy lambda related parameters. |
[in] | efep | This is the type of FEP calculation (efep enumerator). |
[in,out] | wi | Struct 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.
[in] | awhParams | AWH parameters. |
[in,out] | wi | Struct 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.
[in] | awhBiasParams | AWH bias parameters. |
[in,out] | wi | Struct 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.
[in] | inputrec | Inputput parameter struct. |
[in,out] | wi | Struct 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.
[in] | prefix | Prefix for dimension parameters. |
[in,out] | dimParams | AWH dimensional parameters. |
[in] | pull_params | Pull parameters. |
[in,out] | wi | Struct 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.
[in,out] | inp | Input file entries. |
[in,out] | awhBiasParams | AWH dimensional parameters. |
[in] | prefix | Prefix for bias parameters. |
[in,out] | wi | Struct for bookeeping warnings. |
[in] | bComment | True 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.
[in,out] | inp | Input file entries. |
[in] | prefix | Prefix for dimension parameters. |
[in,out] | dimParams | AWH dimensional parameters. |
[in,out] | wi | Struct for bookeeping warnings. |
[in] | bComment | True if comments should be printed. |