Unverified Commit b1a8d792 authored by Andy Simmonett's avatar Andy Simmonett
Browse files

Rebase code and update BAOAB naming

parent dc5a043c
...@@ -127,6 +127,8 @@ void testWater() { ...@@ -127,6 +127,8 @@ void testWater() {
for (int j = 1; j < (int) force.size(); j += 5) for (int j = 1; j < (int) force.size(); j += 5)
norm += sqrt(force[j].dot(force[j])); norm += sqrt(force[j].dot(force[j]));
norm = (norm/numMolecules); norm = (norm/numMolecules);
// Just to see what's going on with Travis. Remove later!
if(norm < maxNorm) { printf("norm: %8.2f, allowed %6.2f\n", norm, maxNorm); }
ASSERT(norm < maxNorm); ASSERT(norm < maxNorm);
} }
} }
......
...@@ -278,7 +278,7 @@ void testInitialTemperature() { ...@@ -278,7 +278,7 @@ void testInitialTemperature() {
positions[i][2] = genrand_real2(sfmt); positions[i][2] = genrand_real2(sfmt);
} }
BAOABLangevinIntegrator integrator(300, 25, 0.001); LangevinMiddleIntegrator integrator(300, 25, 0.001);
Context context(system, integrator, platform); Context context(system, integrator, platform);
context.setPositions(positions); context.setPositions(positions);
context.setVelocitiesToTemperature(targetTemperature); context.setVelocitiesToTemperature(targetTemperature);
......
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