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Encoding fix #11

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76b9b70
Merge branch 'diff_conf_patch' into main
alexrd Aug 7, 2025
5af7f13
Merge branch 'main' of https://github.com/ADicksonLab/mlforce_ft into…
alexrd May 13, 2026
b64ebf9
Merge branch 'main' of https://github.com/ADicksonLab/mlforce_ft
alexrd Aug 3, 2026
4ac7c92
change encoding back to float in E2EDiffConf
alexrd Aug 3, 2026
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6 changes: 3 additions & 3 deletions openmmapi/include/PyTorchForce.h
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Original file line number Diff line number Diff line change
Expand Up @@ -392,7 +392,7 @@ class PyTorchForceE2EDirect::GlobalParameterInfo {
std::vector<std::vector<int>> pairs,
std::vector<std::vector<int>> tetras,
std::vector<std::vector<int>> cistrans,
std::vector<std::vector<double>> encoding);
std::vector<std::vector<float>> encoding);
/**
* Get the path to the file containing the graph.
*/
Expand All @@ -408,7 +408,7 @@ class PyTorchForceE2EDirect::GlobalParameterInfo {
const std::vector<std::vector<int>> getPairs() const;
const std::vector<std::vector<int>> getTetras() const;
const std::vector<std::vector<int>> getCisTrans() const;
const std::vector<std::vector<double>> getEncoding() const;
const std::vector<std::vector<float>> getEncoding() const;


void setUsesPeriodicBoundaryConditions(bool periodic);
Expand Down Expand Up @@ -469,7 +469,7 @@ class PyTorchForceE2EDirect::GlobalParameterInfo {
double scale;
std::vector<int> atoms;
std::vector<std::vector<int>> bonds, angles, propers, impropers, pairs, tetras, cistrans;
std::vector<std::vector<double>> encoding;
std::vector<std::vector<float>> encoding;

bool usePeriodic;
std::vector<GlobalParameterInfo> globalParameters;
Expand Down
4 changes: 2 additions & 2 deletions openmmapi/src/PyTorchForceE2EDiffConf.cpp
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Expand Up @@ -21,7 +21,7 @@ PyTorchForceE2EDiffConf::PyTorchForceE2EDiffConf(const std::string& file,
const std::vector<std::vector<int>> pairs,
const std::vector<std::vector<int>> tetras,
const std::vector<std::vector<int>> cistrans,
const std::vector<std::vector<double>> encoding
const std::vector<std::vector<float>> encoding
):

file(file),
Expand Down Expand Up @@ -71,7 +71,7 @@ const std::vector<std::vector<int>> PyTorchForceE2EDiffConf::getTetras() const {
const std::vector<std::vector<int>> PyTorchForceE2EDiffConf::getCisTrans() const {
return cistrans;
}
const std::vector<std::vector<double>> PyTorchForceE2EDiffConf::getEncoding() const {
const std::vector<std::vector<float>> PyTorchForceE2EDiffConf::getEncoding() const {
return encoding;
}

Expand Down
4 changes: 2 additions & 2 deletions platforms/cuda/src/CudaPyTorchKernelsE2EDiffConf.cpp
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Expand Up @@ -178,7 +178,7 @@ void CudaCalcPyTorchForceE2EDiffConfKernel::initialize(const System& system, con
vector<vector<int>> tmpPairs = force.getPairs();
vector<vector<int>> tmpTetras = force.getTetras();
vector<vector<int>> tmpCisTrans = force.getCisTrans();
vector<vector<double>> tmpEncoding = force.getEncoding();
vector<vector<float>> tmpEncoding = force.getEncoding();
usePeriodic = force.usesPeriodicBoundaryConditions();


Expand Down Expand Up @@ -282,7 +282,7 @@ void CudaCalcPyTorchForceE2EDiffConfKernel::initialize(const System& system, con
// encoding
for (int i = 0; i < tmpEncoding.size(); i++) {
for (int j = 0; j < tmpEncoding[i].size(); j++) {
enc_acc[i][j] = float(tmpEncoding[i][j]);
enc_acc[i][j] = tmpEncoding[i][j];
}
}

Expand Down
2 changes: 1 addition & 1 deletion platforms/cuda/tests/TestCudaPytorchForceE2EDiffConf.cpp
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Expand Up @@ -107,7 +107,7 @@ void testForce() {
vector<vector<int>> cistrans = {};

// ENCODING (truncated to save space – full version can be inserted similarly)
vector<vector<double>> encoding = {
vector<vector<float>> encoding = {
{-0.081649, -0.0015378, 0.10050, 0.082201, -0.047480,
-0.012450, -0.010027, 0.0048477, -0.016389, 0.020203,
-0.032699, 0.022310, 0.049317, -0.11148, -0.029759,
Expand Down
4 changes: 2 additions & 2 deletions platforms/reference/src/ReferencePyTorchKernelsE2EDiffConf.cpp
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Expand Up @@ -182,7 +182,7 @@ void ReferenceCalcPyTorchForceE2EDiffConfKernel::initialize(const System& system
vector<vector<int>> tmpPairs = force.getPairs();
vector<vector<int>> tmpTetras = force.getTetras();
vector<vector<int>> tmpCisTrans = force.getCisTrans();
vector<vector<double>> tmpEncoding = force.getEncoding();
vector<vector<float>> tmpEncoding = force.getEncoding();
usePeriodic = force.usesPeriodicBoundaryConditions();


Expand Down Expand Up @@ -286,7 +286,7 @@ void ReferenceCalcPyTorchForceE2EDiffConfKernel::initialize(const System& system
// encoding
for (int i = 0; i < tmpEncoding.size(); i++) {
for (int j = 0; j < tmpEncoding[i].size(); j++) {
enc_acc[i][j] = float(tmpEncoding[i][j]);
enc_acc[i][j] = tmpEncoding[i][j];
}
}

Expand Down
2 changes: 1 addition & 1 deletion platforms/reference/tests/TestReferencePyTorchForceE2EDiffConf.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -107,7 +107,7 @@ void testForce() {
vector<vector<int>> cistrans = {};

// ENCODING (truncated to save space – full version can be inserted similarly)
vector<vector<double>> encoding = {
vector<vector<float>> encoding = {
{-0.081649, -0.0015378, 0.10050, 0.082201, -0.047480,
-0.012450, -0.010027, 0.0048477, -0.016389, 0.020203,
-0.032699, 0.022310, 0.049317, -0.11148, -0.029759,
Expand Down
4 changes: 2 additions & 2 deletions python/mlforce.i
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Expand Up @@ -132,7 +132,7 @@ class PyTorchForceE2EDiffConf : public OpenMM::Force {
const std::vector<std::vector<int>> pairs,
const std::vector<std::vector<int>> tetras,
const std::vector<std::vector<int>> cistrans,
const std::vector<std::vector<double>> encoding
const std::vector<std::vector<float>> encoding
);

const std::string& getFile() const;
Expand All @@ -145,7 +145,7 @@ class PyTorchForceE2EDiffConf : public OpenMM::Force {
const std::vector<std::vector<int>> getPairs() const;
const std::vector<std::vector<int>> getTetras() const;
const std::vector<std::vector<int>> getCisTrans() const;
const std::vector<std::vector<double>> getEncoding() const;
const std::vector<std::vector<float>> getEncoding() const;

const std::vector<int> getParticleIndices() const;
const std::vector<double> getSignalForceWeights() const;
Expand Down
10 changes: 5 additions & 5 deletions serialization/src/PyTorchForceE2EDiffConfProxy.cpp
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Expand Up @@ -41,7 +41,7 @@ void PyTorchForceE2EDiffConfProxy::serialize(const void* object, SerializationNo
std::vector<std::vector<int>> pairs = force.getPairs();
std::vector<std::vector<int>> tetras = force.getTetras();
std::vector<std::vector<int>> cistrans = force.getCisTrans();
std::vector<std::vector<double>> encoding = force.getEncoding();
std::vector<std::vector<float>> encoding = force.getEncoding();

SerializationNode& atomTypeNode = node.createChildNode("AtomType");
for (int i = 0; i < atoms.size(); i++) {
Expand Down Expand Up @@ -115,7 +115,7 @@ void PyTorchForceE2EDiffConfProxy::serialize(const void* object, SerializationNo
for (int i = 0; i < encoding.size(); i++) {
SerializationNode& indexNode = encodingNode.createChildNode("Indexes");
for (int j = 0; j < encoding[0].size(); j++) {
indexNode.createChildNode("Value").setDoubleProperty("value",encoding[i][j]);
indexNode.createChildNode("Value").setDoubleProperty("value",double(encoding[i][j]));
}
}
}
Expand Down Expand Up @@ -144,7 +144,7 @@ void* PyTorchForceE2EDiffConfProxy::deserialize(const SerializationNode& node) c
std::vector<std::vector<int>> pairs;
std::vector<std::vector<int>> tetras;
std::vector<std::vector<int>> cistrans;
std::vector<std::vector<double>> encoding;
std::vector<std::vector<float>> encoding;

const SerializationNode& atomTypeNode = node.getChildNode("AtomType");
for (auto &type: atomTypeNode.getChildren()) {
Expand Down Expand Up @@ -223,9 +223,9 @@ void* PyTorchForceE2EDiffConfProxy::deserialize(const SerializationNode& node) c

const SerializationNode& encodingNode = node.getChildNode("Encoding");
for (auto &indexNode: encodingNode.getChildren()) {
std::vector<double> tmp;
std::vector<float> tmp;
for (auto &valueNode: indexNode.getChildren()) {
tmp.push_back(valueNode.getDoubleProperty("value"));
tmp.push_back(float(valueNode.getDoubleProperty("value")));
}
encoding.push_back(tmp);
}
Expand Down