Use EnumerationArray for pull isAngleType

diff --git a/src/gromacs/applied_forces/awh/awh.cpp b/src/gromacs/applied_forces/awh/awh.cpp
index 4a5e5aeeb4c335c34f1ec6923513257670ce74ad..51948de02b57aea04faa77a4ec1003afa68466b3 100644 (file)
--- a/src/gromacs/applied_forces/awh/awh.cpp
+++ b/src/gromacs/applied_forces/awh/awh.cpp
@@ -238,7 +238,7 @@ Awh::Awh(FILE*                 fplog,
                     GMX_THROW(InvalidInputError(
                             "Pull geometry 'direction-periodic' is not supported by AWH"));
                 }
-                double conversionFactor = pull_coordinate_is_angletype(&pullCoord) ? gmx::c_deg2Rad : 1;
+                double conversionFactor = pull_conversion_factor_userinput2internal(pullCoord);
                 pullCoordIndex.push_back(awhDimParam.coordinateIndex());
                 dimParams.emplace_back(DimParams::pullDimParams(
                         conversionFactor, awhDimParam.forceConstant(), beta));

diff --git a/src/gromacs/applied_forces/awh/read_params.cpp b/src/gromacs/applied_forces/awh/read_params.cpp
index c2b8e33d7debd237a70b7dde09573e47f1d04be0..3ddb5a2cb5aeb1d9e25d34427a6b15761908fe41 100644 (file)
--- a/src/gromacs/applied_forces/awh/read_params.cpp
+++ b/src/gromacs/applied_forces/awh/read_params.cpp
@@ -1233,7 +1233,7 @@ static void setStateDependentAwhPullDimParams(AwhDimParams*        dimParams,
 
     /* The initial coordinate value, converted to external user units. */
     double initialCoordinate = get_pull_coord_value(pull_work, dimParams->coordinateIndex(), &pbc);
-    initialCoordinate *= pull_conversion_factor_internal2userinput(&pullCoordParams);
+    initialCoordinate *= pull_conversion_factor_internal2userinput(pullCoordParams);
     dimParams->setInitialCoordinate(initialCoordinate);
 }
 

diff --git a/src/gromacs/gmxana/gmx_wham.cpp b/src/gromacs/gmxana/gmx_wham.cpp
index 9f263dc3a09b3e55a02f952486f4b064f8f89cf3..55be0a50c6f094bcbffe014ac2feb85e57f9475e 100644 (file)
--- a/src/gromacs/gmxana/gmx_wham.cpp
+++ b/src/gromacs/gmxana/gmx_wham.cpp
@@ -1580,16 +1580,15 @@ static void read_tpr_header(const char* fn, t_UmbrellaHeader* header, t_Umbrella
          * so we need to multiply with the internal units (radians for angle)
          * to user units (degrees for an angle) with the same power.
          */
-        header->pcrd[i].k =
-                ir->pull->coord[i].k
-                / gmx::square(pull_conversion_factor_internal2userinput(&ir->pull->coord[i]));
+        header->pcrd[i].k = ir->pull->coord[i].k
+                            / gmx::square(pull_conversion_factor_internal2userinput(ir->pull->coord[i]));
         header->pcrd[i].init_dist = ir->pull->coord[i].init;
 
         copy_ivec(ir->pull->coord[i].dim, header->pcrd[i].dim);
         header->pcrd[i].ndim =
                 header->pcrd[i].dim[XX] + header->pcrd[i].dim[YY] + header->pcrd[i].dim[ZZ];
 
-        std::strcpy(header->pcrd[i].coord_unit, pull_coordinate_units(&ir->pull->coord[i]));
+        std::strcpy(header->pcrd[i].coord_unit, pull_coordinate_units(ir->pull->coord[i]));
 
         if (ir->efep != FreeEnergyPerturbationType::No && ir->pull->coord[i].k != ir->pull->coord[i].kB)
         {

diff --git a/src/gromacs/gmxpreprocess/readpull.cpp b/src/gromacs/gmxpreprocess/readpull.cpp
index 2c1cae68f2fadc5690d1e9f690e1eef2702f3240..dc724a3599bb583d4094b266ea403ced71217484 100644 (file)
--- a/src/gromacs/gmxpreprocess/readpull.cpp
+++ b/src/gromacs/gmxpreprocess/readpull.cpp
@@ -662,8 +662,8 @@ pull_t* set_pull_init(t_inputrec*                    ir,
 
         value = get_pull_coord_value(pull_work, c, &pbc);
 
-        value *= pull_conversion_factor_internal2userinput(pcrd);
-        fprintf(stderr, " %10.3f %s", value, pull_coordinate_units(pcrd));
+        value *= pull_conversion_factor_internal2userinput(*pcrd);
+        fprintf(stderr, " %10.3f %s", value, pull_coordinate_units(*pcrd));
 
         if (pcrd->bStart)
         {
@@ -712,7 +712,7 @@ pull_t* set_pull_init(t_inputrec*                    ir,
         }
 
 
-        fprintf(stderr, "     %10.3f %s\n", pcrd->init, pull_coordinate_units(pcrd));
+        fprintf(stderr, "     %10.3f %s\n", pcrd->init, pull_coordinate_units(*pcrd));
     }
 
     return pull_work;

diff --git a/src/gromacs/pulling/output.cpp b/src/gromacs/pulling/output.cpp
index 220b2d606340d7a2fb926809cf929a6358ffc9ed..af388dd9a69c87c6f68bc019f744f67313404789 100644 (file)
--- a/src/gromacs/pulling/output.cpp
+++ b/src/gromacs/pulling/output.cpp
@@ -174,7 +174,7 @@ static void pull_print_coord_dr(FILE*                out,
                                 double               referenceValue,
                                 const int            numValuesInSum)
 {
-    const double unit_factor = pull_conversion_factor_internal2userinput(&coordParams);
+    const double unit_factor = pull_conversion_factor_internal2userinput(coordParams);
 
     fprintf(out, "\t%g", pcrdData.value * unit_factor / numValuesInSum);
 

diff --git a/src/gromacs/pulling/pull.cpp b/src/gromacs/pulling/pull.cpp
index ba88e3aed5547d8f5686c7fda800c10878643bbc..e56fb9761a758574e2d31ccda3b2dcc1da654d5a 100644 (file)
--- a/src/gromacs/pulling/pull.cpp
+++ b/src/gromacs/pulling/pull.cpp
@@ -72,6 +72,7 @@
 #include "gromacs/topology/topology.h"
 #include "gromacs/utility/arrayref.h"
 #include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/enumerationhelpers.h"
 #include "gromacs/utility/exceptions.h"
 #include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/futil.h"
@@ -92,6 +93,11 @@ extern template LocalAtomSet LocalAtomSetManager::add<void, void>(ArrayRef<const
 using gmx::ArrayRef;
 using gmx::RVec;
 
+/*! \brief Tells whether the pull geometry is an angle type */
+constexpr gmx::EnumerationArray<PullGroupGeometry, bool> sc_isAngleType = {
+    { false, false, false, false, false, true, true, true }
+};
+
 static int groupPbcFromParams(const t_pull_group& params, bool setPbcRefToPrevStepCOM)
 {
     if (params.ind.size() <= 1)
@@ -138,12 +144,6 @@ pull_group_work_t::pull_group_work_t(const t_pull_group& params,
     clear_dvec(xp);
 };
 
-bool pull_coordinate_is_angletype(const t_pull_coord* pcrd)
-{
-    return (pcrd->eGeom == PullGroupGeometry::Angle || pcrd->eGeom == PullGroupGeometry::Dihedral
-            || pcrd->eGeom == PullGroupGeometry::AngleAxis);
-}
-
 static bool pull_coordinate_is_directional(const t_pull_coord* pcrd)
 {
     return (pcrd->eGeom == PullGroupGeometry::Direction || pcrd->eGeom == PullGroupGeometry::DirectionPBC
@@ -151,14 +151,14 @@ static bool pull_coordinate_is_directional(const t_pull_coord* pcrd)
             || pcrd->eGeom == PullGroupGeometry::Cylinder);
 }
 
-const char* pull_coordinate_units(const t_pull_coord* pcrd)
+const char* pull_coordinate_units(const t_pull_coord& pcrd)
 {
-    return pull_coordinate_is_angletype(pcrd) ? "deg" : "nm";
+    return sc_isAngleType[pcrd.eGeom] ? "deg" : "nm";
 }
 
-double pull_conversion_factor_userinput2internal(const t_pull_coord* pcrd)
+double pull_conversion_factor_userinput2internal(const t_pull_coord& pcrd)
 {
-    if (pull_coordinate_is_angletype(pcrd))
+    if (sc_isAngleType[pcrd.eGeom])
     {
         return gmx::c_deg2Rad;
     }
@@ -168,9 +168,9 @@ double pull_conversion_factor_userinput2internal(const t_pull_coord* pcrd)
     }
 }
 
-double pull_conversion_factor_internal2userinput(const t_pull_coord* pcrd)
+double pull_conversion_factor_internal2userinput(const t_pull_coord& pcrd)
 {
-    if (pull_coordinate_is_angletype(pcrd))
+    if (sc_isAngleType[pcrd.eGeom])
     {
         return gmx::c_rad2Deg;
     }
@@ -665,7 +665,7 @@ static double sanitizePullCoordReferenceValue(const t_pull_coord& pcrdParams, do
                       "Pull reference angle for coordinate %d (%f) needs to be in the allowed "
                       "interval [0,180] deg",
                       pcrdParams.coordIndex + 1,
-                      value_ref * pull_conversion_factor_internal2userinput(&pcrdParams));
+                      value_ref * pull_conversion_factor_internal2userinput(pcrdParams));
         }
     }
     else if (pcrdParams.eGeom == PullGroupGeometry::Dihedral)
@@ -685,7 +685,7 @@ static void updatePullCoordReferenceValue(double* referenceValue, const t_pull_c
     if (pcrdParams.rate != 0)
     {
         const double inputValue = (pcrdParams.init + pcrdParams.rate * t)
-                                  * pull_conversion_factor_userinput2internal(&pcrdParams);
+                                  * pull_conversion_factor_userinput2internal(pcrdParams);
         *referenceValue = sanitizePullCoordReferenceValue(pcrdParams, inputValue);
     }
 }
@@ -2128,7 +2128,7 @@ struct pull_t* init_pull(FILE*                     fplog,
             {
                 pcrd->value_ref = sanitizePullCoordReferenceValue(
                         pcrd->params,
-                        pcrd->params.init * pull_conversion_factor_userinput2internal(&pcrd->params));
+                        pcrd->params.init * pull_conversion_factor_userinput2internal(pcrd->params));
             }
             else
             {

diff --git a/src/gromacs/pulling/pull.h b/src/gromacs/pulling/pull.h
index 4016bed9faeaa1874b2b063132f4f9a619f5ee86..a4e0cf05511fe1582154be1637a649c8678dcb55 100644 (file)
--- a/src/gromacs/pulling/pull.h
+++ b/src/gromacs/pulling/pull.h
@@ -78,33 +78,26 @@ class ForceWithVirial;
 class LocalAtomSetManager;
 } // namespace gmx
 
-/*! \brief Returns if the pull coordinate is an angle
- *
- * \param[in] pcrd The pull coordinate to query the type for.
- * \returns a boolean telling if the coordinate is of angle type.
- */
-bool pull_coordinate_is_angletype(const t_pull_coord* pcrd);
-
 /*! \brief Returns the units of the pull coordinate.
  *
  * \param[in] pcrd The pull coordinate to query the units for.
  * \returns a string with the units of the coordinate.
  */
-const char* pull_coordinate_units(const t_pull_coord* pcrd);
+const char* pull_coordinate_units(const t_pull_coord& pcrd);
 
 /*! \brief Returns the conversion factor from the pull coord init/rate unit to internal value unit.
  *
  * \param[in] pcrd The pull coordinate to get the conversion factor for.
  * \returns the conversion factor.
  */
-double pull_conversion_factor_userinput2internal(const t_pull_coord* pcrd);
+double pull_conversion_factor_userinput2internal(const t_pull_coord& pcrd);
 
 /*! \brief Returns the conversion factor from the pull coord internal value unit to the init/rate unit.
  *
  * \param[in] pcrd The pull coordinate to get the conversion factor for.
  * \returns the conversion factor.
  */
-double pull_conversion_factor_internal2userinput(const t_pull_coord* pcrd);
+double pull_conversion_factor_internal2userinput(const t_pull_coord& pcrd);
 
 /*! \brief Get the value for pull coord coord_ind.
  *