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must use fabs() for floating point numbers

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Axel Kohlmeyer
2024-10-05 01:55:17 -04:00
parent 0cb64f8bf3
commit 01e9fb04b6
1 changed files with 1 additions and 1 deletions
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src/QEQ/fix_qeq_ctip.cpp
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@ -416,7 +416,7 @@ int FixQEqCTIP::calculate_check_Q()
qi_check1=(qi_new-qmin[type[i]])*(qi_old-qmin[type[i]]); qi_check1=(qi_new-qmin[type[i]])*(qi_old-qmin[type[i]]);
qi_check2=(qi_new-qmax[type[i]])*(qi_old-qmax[type[i]]); qi_check2=(qi_new-qmax[type[i]])*(qi_old-qmax[type[i]]);
if ( qi_check1 < 0.0 || qi_check2 < 0.0 ) { if ( qi_check1 < 0.0 || qi_check2 < 0.0 ) {
qi_check3=abs(qi_new-qi_old); qi_check3=fabs(qi_new-qi_old);
if (qi_check3 > tolerance) n++; if (qi_check3 > tolerance) n++;
} }
} }