Merge branch release-2021

[alexxy/gromacs.git] / api / nblib / samples / methane-water-integration.cpp

diff --git a/api/nblib/samples/methane-water-integration.cpp b/api/nblib/samples/methane-water-integration.cpp
index a54839cd4c670814e05873d0ae8514ee5724f2f6..e574fea72e516a2c3c57a99a92f99f22bbae4c08 100644 (file)
--- a/api/nblib/samples/methane-water-integration.cpp
+++ b/api/nblib/samples/methane-water-integration.cpp
@@ -180,16 +180,18 @@ int main()
     ForceCalculator forceCalculator(simulationState, options);
 
     // The listed force calculator is also initialized with the required arguments
-    ListedForceCalculator listedForceCalculator(topology.getInteractionData(),
-                                                topology.numParticles(), 4, box);
+    ListedForceCalculator listedForceCalculator(
+            topology.getInteractionData(), topology.numParticles(), 4, box);
 
     // Integrator is initialized with an array of inverse masses (constructed from topology) and
     // the bounding box
     LeapFrog integrator(topology, box);
 
     // Print some diagnostic info
-    printf("initial position of particle 0: x %4f y %4f z %4f\n", simulationState.coordinates()[0][0],
-           simulationState.coordinates()[0][1], simulationState.coordinates()[0][2]);
+    printf("initial position of particle 0: x %4f y %4f z %4f\n",
+           simulationState.coordinates()[0][0],
+           simulationState.coordinates()[0][1],
+           simulationState.coordinates()[0][2]);
 
     // MD Loop
     int numSteps = 2;
@@ -203,12 +205,14 @@ int main()
         listedForceCalculator.compute(simulationState.coordinates(), simulationState.forces());
 
         // Integrate with a time step of 1 fs, positions, velocities and forces
-        integrator.integrate(1.0, simulationState.coordinates(), simulationState.velocities(),
-                             simulationState.forces());
+        integrator.integrate(
+                1.0, simulationState.coordinates(), simulationState.velocities(), simulationState.forces());
     }
 
-    printf("  final position of particle 9: x %4f y %4f z %4f\n", simulationState.coordinates()[9][0],
-           simulationState.coordinates()[9][1], simulationState.coordinates()[9][2]);
+    printf("  final position of particle 9: x %4f y %4f z %4f\n",
+           simulationState.coordinates()[9][0],
+           simulationState.coordinates()[9][1],
+           simulationState.coordinates()[9][2]);
 
     return 0;
 } // main