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create missing de,df table elements from linear extrapolation

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This commit is contained in:
Axel Kohlmeyer
2022-01-04 23:01:38 -05:00
parent 6a73fc0472
commit d0f203127d
2 changed files with 10 additions and 4 deletions
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7
src/MOLECULE/angle_table.cpp
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@ -470,9 +470,9 @@ void AngleTable::compute_table(Table *tb)
memory->create(tb->ang,tablength,"angle:ang");
memory->create(tb->e,tablength,"angle:e");
memory->create(tb->de,tlm1,"angle:de");
memory->create(tb->de,tablength,"angle:de");
memory->create(tb->f,tablength,"angle:f");
memory->create(tb->df,tlm1,"angle:df");
memory->create(tb->df,tablength,"angle:df");
memory->create(tb->e2,tablength,"angle:e2");
memory->create(tb->f2,tablength,"angle:f2");
@ -488,6 +488,9 @@ void AngleTable::compute_table(Table *tb)
tb->de[i] = tb->e[i+1] - tb->e[i];
tb->df[i] = tb->f[i+1] - tb->f[i];
}
// get final elements from linear extrapolation
tb->de[tlm1] = 2.0*tb->de[tlm1-1] - tb->de[tlm1-2];
tb->df[tlm1] = 2.0*tb->df[tlm1-1] - tb->df[tlm1-2];
double ep0 = - tb->f[0];
double epn = - tb->f[tlm1];

7
src/MOLECULE/bond_table.cpp
View File

@ -435,9 +435,9 @@ void BondTable::compute_table(Table *tb)
memory->create(tb->r,tablength,"bond:r");
memory->create(tb->e,tablength,"bond:e");
memory->create(tb->de,tlm1,"bond:de");
memory->create(tb->de,tablength,"bond:de");
memory->create(tb->f,tablength,"bond:f");
memory->create(tb->df,tlm1,"bond:df");
memory->create(tb->df,tablength,"bond:df");
memory->create(tb->e2,tablength,"bond:e2");
memory->create(tb->f2,tablength,"bond:f2");
@ -453,6 +453,9 @@ void BondTable::compute_table(Table *tb)
tb->de[i] = tb->e[i+1] - tb->e[i];
tb->df[i] = tb->f[i+1] - tb->f[i];
}
// get final elements from linear extrapolation
tb->de[tlm1] = 2.0*tb->de[tlm1-1] - tb->de[tlm1-2];
tb->df[tlm1] = 2.0*tb->df[tlm1-1] - tb->df[tlm1-2];
double ep0 = - tb->f[0];
double epn = - tb->f[tlm1];