Updates for GROMACS 2021.

kassonlab · Feb 11, 2021 · cf2da02 · cf2da02
1 parent 2eb87a8
commit cf2da02
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Showing 7 changed files with 9 additions and 9 deletions.
diff --git a/ci_scripts/install_gromacs_2021.sh b/ci_scripts/install_gromacs_2021.sh
@@ -25,7 +25,7 @@ pushd $HOME
          -DGMX_DOUBLE=$GMX_DOUBLE \
          -DGMX_MPI=$GMX_MPI \
          -DGMX_THREAD_MPI=$GMX_THREAD_MPI \
-         -DGMXAPI=ON \
+         -DGMX_INSTALL_LEGACY_API=ON \
          -DCMAKE_INSTALL_PREFIX=$HOME/install/gromacs_2021 \
          ..
    make -j2 install

diff --git a/src/cpp/brerpotential.cpp b/src/cpp/brerpotential.cpp
@@ -120,7 +120,7 @@ void BRER::callback(gmx::Vector v, gmx::Vector v0, double t,
       }
 
       if (fabs(alpha_ - alpha_prev_) < tolerance_) {
-        converged_ = TRUE;
+        converged_ = true;
         if (parameter_file_) {
           writeparameters(t, R);
         }
@@ -137,7 +137,7 @@ void BRER::callback(gmx::Vector v, gmx::Vector v0, double t,
 }
 
 gmx::PotentialPointData BRER::calculate(gmx::Vector v, gmx::Vector v0,
-                                        gmx_unused double t) {
+                                        double t) {
   // Our convention is to calculate the force that will be applied to v.
   // An equal and opposite force is applied to v0.
   auto rdiff = v - v0;

diff --git a/src/cpp/brerpotential.h b/src/cpp/brerpotential.h
@@ -85,7 +85,7 @@ class BRER {
   // restraint as an argument.
 
   gmx::PotentialPointData calculate(gmx::Vector v, gmx::Vector v0,
-                                    gmx_unused double t);
+                                    double t);
 
   void writeparameters(double t, const double R);
 

diff --git a/src/cpp/linearpotential.cpp b/src/cpp/linearpotential.cpp
@@ -64,7 +64,7 @@ void Linear::callback(gmx::Vector v, gmx::Vector v0, double t,
 }
 
 gmx::PotentialPointData Linear::calculate(gmx::Vector v, gmx::Vector v0,
-                                          gmx_unused double t) {
+                                          double t) {
   // Our convention is to calculate the force that will be applied to v.
   // An equal and opposite force is applied to v0.
   auto rdiff = v - v0;

diff --git a/src/cpp/linearpotential.h b/src/cpp/linearpotential.h
@@ -39,15 +39,15 @@ class Linear {
          std::string filename);
 
   gmx::PotentialPointData calculate(gmx::Vector v, gmx::Vector v0,
-                                    gmx_unused double t);
+                                    double t);
 
   void writeparameters(double t, const double R);
 
   void callback(gmx::Vector v, gmx::Vector v0, double t,
                 const Resources &resources);
 
 private:
-  bool initialized_{FALSE};
+  bool initialized_{false};
   double alpha_;
 
   /// target distance

diff --git a/src/cpp/linearstoppotential.cpp b/src/cpp/linearstoppotential.cpp
@@ -93,7 +93,7 @@ void LinearStop::callback(gmx::Vector v, gmx::Vector v0, double t,
 }
 
 gmx::PotentialPointData LinearStop::calculate(gmx::Vector v, gmx::Vector v0,
-                                              gmx_unused double t) {
+                                              double t) {
   // Our convention is to calculate the force that will be applied to v.
   // An equal and opposite force is applied to v0.
   time_ = t;

diff --git a/src/cpp/linearstoppotential.h b/src/cpp/linearstoppotential.h
@@ -48,7 +48,7 @@ class LinearStop {
   // be able to better optimize a free function that receives the current
   // restraint as an argument.
   gmx::PotentialPointData calculate(gmx::Vector v, gmx::Vector v0,
-                                    gmx_unused double t);
+                                    double t);
 
   void writeparameters(double t, const double R);