Swap position of sc-function in readir.

diff --git a/src/gromacs/gmxpreprocess/readir.cpp b/src/gromacs/gmxpreprocess/readir.cpp
index da337645e3cfbd368f027e135ffe9b2399c91b10..99e02def68acd050bc6241b535c7534e8a01bead 100644 (file)
--- 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<FreeEnergyPrintEnergy>(&inp, "dhdl-print-energy", wi);
+    fep->softcoreFunction   = getEnum<SoftcoreType>(&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<Boolean>(&inp, "sc-coul", wi) != Boolean::No);
-    fep->softcoreFunction   = getEnum<SoftcoreType>(&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<SeparateDhdlFile>(&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 62fa19cdb9ba8588614c9ac25438ae2462d08faf..1c2029b4f2aea7a4d16661e8da06f890a9e07acc 100644 (file)
--- 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 469dd00cf91a9478beb669bff55d7b49e5870b17..21fe54ad8a10ca0fcfa32d62ebe502c3d7c1b518 100644 (file)
--- 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 81a37d4db7d95aba66d01da2c4220150b89bd71e..e8c72614b2a58713974f759b5f3c242686e05039 100644 (file)
--- 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 932fdf5ba1a5621b2bcd4b56bfac8a74ba97c8fc..96b74dfec237da7d6bfbfb963ba2f0b71b9af697 100644 (file)
--- 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 ce9b1c5e7b23b15fc33326f2f9606fd27dee14f5..343af36cad09a179b24be8b4f2e3de5bc3db22bc 100644 (file)
--- 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 ce9b1c5e7b23b15fc33326f2f9606fd27dee14f5..343af36cad09a179b24be8b4f2e3de5bc3db22bc 100644 (file)
--- 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 ce9b1c5e7b23b15fc33326f2f9606fd27dee14f5..343af36cad09a179b24be8b4f2e3de5bc3db22bc 100644 (file)
--- 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 72691f18bcfd467090df0e19495f805fa38c75ea..318e2b498f7c1eeba84a19248c13ff8ba1f7bbed 100644 (file)
--- 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 a7aa6c008c774a4a0629e0c6c6f68f463389bdf1..1e25081dd86dfc6189f0ccbfe09f19df28c9c6eb 100644 (file)
--- 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