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avoid division by zero

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This commit is contained in:
Axel Kohlmeyer
2022-12-05 17:35:02 -05:00
parent f33d7b8fc1
commit 20f568e1ae
1 changed files with 5 additions and 0 deletions
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5
src/ML-POD/fitpod_command.cpp
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@ -1536,7 +1536,10 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff)
nforceall += nforce;
ci += 1;
}
int q = file + 1;
if (nconfigs == 0) nconfigs = 1;
if (nforceall == 0) nforceall = 1;
errors[0 + 4*q] = emae/nconfigs;
errors[1 + 4*q] = sqrt(essr/nconfigs);
errors[2 + 4*q] = fmae/nforceall;
@ -1549,6 +1552,8 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff)
errors[3] += fssr;
}
if (nc == 0) nc = 1;
if (nf == 0) nf = 1;
errors[0] = errors[0]/nc;
errors[1] = sqrt(errors[1]/nc);
errors[2] = errors[2]/nf;