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avoid floating point overflows in iterative solvers of fix shake

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Axel Kohlmeyer
2017-07-22 23:15:01 -04:00
parent 2c6e177d5c
commit c24e316baa
1 changed files with 20 additions and 0 deletions
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20
src/RIGID/fix_shake.cpp
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@ -1617,6 +1617,12 @@ void FixShake::shake3(int m)
lamda01 = lamda01_new; lamda01 = lamda01_new;
lamda02 = lamda02_new; lamda02 = lamda02_new;
// stop iterations before we have a floating point overflow
// max double is < 1.0e308, so 1e150 is a reasonable cutoff
if (fabs(lamda01) > 1e150 || fabs(lamda02) > 1e150) done = 1;
niter++; niter++;
} }
@ -1854,6 +1860,13 @@ void FixShake::shake4(int m)
lamda01 = lamda01_new; lamda01 = lamda01_new;
lamda02 = lamda02_new; lamda02 = lamda02_new;
lamda03 = lamda03_new; lamda03 = lamda03_new;
// stop iterations before we have a floating point overflow
// max double is < 1.0e308, so 1e150 is a reasonable cutoff
if (fabs(lamda01) > 1e150 || fabs(lamda02) > 1e150
|| fabs(lamda03) > 1e150) done = 1;
niter++; niter++;
} }
@ -2097,6 +2110,13 @@ void FixShake::shake3angle(int m)
lamda01 = lamda01_new; lamda01 = lamda01_new;
lamda02 = lamda02_new; lamda02 = lamda02_new;
lamda12 = lamda12_new; lamda12 = lamda12_new;
// stop iterations before we have a floating point overflow
// max double is < 1.0e308, so 1e150 is a reasonable cutoff
if (fabs(lamda01) > 1e150 || fabs(lamda02) > 1e150
|| fabs(lamda12) > 1e150) done = 1;
niter++; niter++;
} }