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- Pass variable in which AEV is to be stored as reference - Added edge case handling in which no atoms lie within the cutoff radius of each other
… the atom along + and - x, y and axes and finding derivative by first principle
- Added tests for ANI Convenience functions - Added python wrappers and python tests for the convenience functions
greglandrum
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Aug 18, 2020
greglandrum
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mostly looks good. a few suggestions here
| auto initEnergy = this->dp_forceField->calcEnergy(pos); | ||
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| // + - x movement | ||
| pos[3 * this->d_atomIdx] += 1e-5; |
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Please make the displacement amount a const so that you don't have to keep repeating it.
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I came up with 1e-5 with a little bit of experimentation.
I tried smaller values but anything lesser didn't really improve the accuracy from the torchani derivatives.
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This PR implements the minimization of atomic conformations using the gradients calculated using numeric differentiation from the ANI force field.
The Numeric Differentiation code is in the getGrad function in Code/ForceField/ANI/AtomicContrib.cpp.
The corresponding convenience functions are present in Code/GraphMol/ForceFieldHelpers/ANI/ANI.h.
The python wrappers have also been implemented.