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Further example simplification
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RaulPPelaez committed Aug 16, 2024
1 parent 3de4a19 commit 0b781c2
Showing 1 changed file with 9 additions and 12 deletions.
21 changes: 9 additions & 12 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -265,17 +265,17 @@ The parameter derivatives can be queried by calling `getEnergyParameterDerivativ

```python
import torch as pt
from torch import Tensor
from openmmtorch import TorchForce
import openmm as mm


class ForceWithParameters(pt.nn.Module):

def __init__(self):
super(ForceWithParameters, self).__init__()

def forward(self, positions: Tensor, k: Tensor) -> Tensor:
return k*torch.sum(positions**2)
def forward(self, positions: pt.Tensor, k: pt.Tensor) -> pt.Tensor:
return k * pt.sum(positions**2)


numParticles = 10
Expand All @@ -285,15 +285,12 @@ for _ in range(numParticles):

model = pt.jit.script(ForceWithParameters())
tforce = TorchForce(model)
force.setOutputsForces(False)
force.addGlobalParameter("k", 2.0)
force.addEnergyParameterDerivative("k")
system.addForce(force)
integ = mm.VerletIntegrator(1.0)
platform = mm.Platform.getPlatformByName(platform)
context = mm.Context(system, integ, platform)
positions = np.random.rand(numParticles, 3)
context.setPositions(positions)
tforce.setOutputsForces(False)
tforce.addGlobalParameter("k", 2.0)
tforce.addEnergyParameterDerivative("k")
system.addForce(tforce)
context = mm.Context(system, mm.VerletIntegrator(1.0))
context.setPositions(pt.rand(numParticles, 3).numpy())
state = context.getState(getParameterDerivatives=True)
dEdk = state.getEnergyParameterDerivatives()["k"]
```
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