From: Sebastian Kehl Date: Tue, 21 Sep 2021 11:29:36 +0000 (+0200) Subject: Swap position of sc-function in readir. X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=315b993d681bb4576ae9a6ed840617d3c79d130f;p=alexxy%2Fgromacs.git Swap position of sc-function in readir. --- diff --git a/src/gromacs/gmxpreprocess/readir.cpp b/src/gromacs/gmxpreprocess/readir.cpp index da337645e3..99e02def68 100644 --- a/src/gromacs/gmxpreprocess/readir.cpp +++ b/src/gromacs/gmxpreprocess/readir.cpp @@ -2323,12 +2323,12 @@ void get_ir(const char* mdparin, fep->lambda_neighbors = get_eint(&inp, "calc-lambda-neighbors", 1, wi); setStringEntry(&inp, "init-lambda-weights", inputrecStrings->lambda_weights, nullptr); fep->edHdLPrintEnergy = getEnum(&inp, "dhdl-print-energy", wi); + fep->softcoreFunction = getEnum(&inp, "sc-function", wi); fep->sc_alpha = get_ereal(&inp, "sc-alpha", 0.0, wi); fep->sc_power = get_eint(&inp, "sc-power", 1, wi); fep->sc_r_power = get_ereal(&inp, "sc-r-power", 6.0, wi); fep->sc_sigma = get_ereal(&inp, "sc-sigma", 0.3, wi); fep->bScCoul = (getEnum(&inp, "sc-coul", wi) != Boolean::No); - fep->softcoreFunction = getEnum(&inp, "sc-function", wi); fep->dh_hist_size = get_eint(&inp, "dh_hist_size", 0, wi); fep->dh_hist_spacing = get_ereal(&inp, "dh_hist_spacing", 0.1, wi); fep->separate_dhdl_file = getEnum(&inp, "separate-dhdl-file", wi); diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml index 62fa19cdb9..1c2029b4f2 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml @@ -249,12 +249,12 @@ temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no +sc-function = beutler sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-function = beutler separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml index 469dd00cf9..21fe54ad8a 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricField.xml @@ -249,12 +249,12 @@ temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no +sc-function = beutler sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-function = beutler separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml index 81a37d4db7..e8c72614b2 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldOscillating.xml @@ -249,12 +249,12 @@ temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no +sc-function = beutler sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-function = beutler separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml index 932fdf5ba1..96b74dfec2 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml @@ -249,12 +249,12 @@ temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no +sc-function = beutler sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-function = beutler separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml index ce9b1c5e7b..343af36cad 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml @@ -249,12 +249,12 @@ temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no +sc-function = beutler sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-function = beutler separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml index ce9b1c5e7b..343af36cad 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsImplicitSolventNo.xml @@ -249,12 +249,12 @@ temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no +sc-function = beutler sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-function = beutler separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml index ce9b1c5e7b..343af36cad 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml @@ -249,12 +249,12 @@ temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no +sc-function = beutler sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-function = beutler separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml index 72691f18bc..318e2b498f 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsMimic.xml @@ -249,12 +249,12 @@ temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no +sc-function = beutler sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-function = beutler separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0 diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml index a7aa6c008c..1e25081dd8 100644 --- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml +++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml @@ -249,12 +249,12 @@ temperature-lambdas = calc-lambda-neighbors = 1 init-lambda-weights = dhdl-print-energy = no +sc-function = beutler sc-alpha = 0 sc-power = 1 sc-r-power = 6 sc-sigma = 0.3 sc-coul = no -sc-function = beutler separate-dhdl-file = yes dhdl-derivatives = yes dh_hist_size = 0