OK, I'm stumped. How does one get to Rule d? Does anyone know if this code
was ever tested?
03131 if (b->GetBond
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBAtom.html#a1383e1d49338b8ee6784b8b9ef889ba4>(c)->IsAromatic
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBBond.html#a737ac5dd55e68e9d29f6d368b403c7b1>())
{03132 double Ub, Uc, pi_bc, beta;03133 Ub =
GetUParam
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBForceFieldMMFF94.html#a4dd261dbea68ff31a17a777e3a9efc8f>(b);03134
Uc = GetUParam
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBForceFieldMMFF94.html#a4dd261dbea68ff31a17a777e3a9efc8f>(c);03135
03136 if (!HasPilpSet
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBForceFieldMMFF94.html#a01072db9ce803fb91ff6b73cd62ac03a>(type_b)
&& !HasPilpSet
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBForceFieldMMFF94.html#a01072db9ce803fb91ff6b73cd62ac03a>(type_c))03137
pi_bc = 0.5;03138 else03139 pi_bc =
0.3;03140 03141 if (((GetVal
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBForceFieldMMFF94.html#adf66fb6159cb5cfb695ef10ea85f9c43>(type_b)
== 3) && (GetVal
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBForceFieldMMFF94.html#adf66fb6159cb5cfb695ef10ea85f9c43>(type_c)
== 4)) ||03142 ((GetVal
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBForceFieldMMFF94.html#adf66fb6159cb5cfb695ef10ea85f9c43>(type_b)
== 4) && (GetVal
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBForceFieldMMFF94.html#adf66fb6159cb5cfb695ef10ea85f9c43>(type_c)
== 3)))03143 beta = 3.0;03144 else03145
beta = 6.0;03146 03147 torsioncalc.v1
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBFFTorsionCalculationMMFF94.html#a56e54b9521cb38b2eaec90d6530ca46b>
= 0.0;03148 torsioncalc.v2
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBFFTorsionCalculationMMFF94.html#af5a97920571660315ee3a8bbbd8c90a0>
= beta * pi_bc * sqrt(Ub * Uc);03149 torsioncalc.v3
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBFFTorsionCalculationMMFF94.html#a2cf47c38afaedf54148e8ff0eae629f8>
= 0.0;03150 found_rule = true;03151 } else {03152
// rule (c) page 63103153 double Ub, Uc, pi_bc,
beta;03154 Ub = GetUParam
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBForceFieldMMFF94.html#a4dd261dbea68ff31a17a777e3a9efc8f>(b);03155
Uc = GetUParam
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBForceFieldMMFF94.html#a4dd261dbea68ff31a17a777e3a9efc8f>(c);03156
03157 if (((GetMltb
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBForceFieldMMFF94.html#a8d8291470b39dfecb4c66362b5e302c4>(type_b)
== 2) && (GetMltb
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBForceFieldMMFF94.html#a8d8291470b39dfecb4c66362b5e302c4>(type_c)
== 2)) && a->GetBond
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBAtom.html#a1383e1d49338b8ee6784b8b9ef889ba4>(b)->IsDouble
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBBond.html#a51a42be9b514d0250330eb4204276d35>())03158
pi_bc = 1.0;03159 else03160 pi_bc =
0.4;03161 03162 beta = 6.0;03163 torsioncalc.v1
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBFFTorsionCalculationMMFF94.html#a56e54b9521cb38b2eaec90d6530ca46b>
= 0.0;03164 torsioncalc.v2
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBFFTorsionCalculationMMFF94.html#af5a97920571660315ee3a8bbbd8c90a0>
= beta * pi_bc * sqrt(Ub * Uc);03165 torsioncalc.v3
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBFFTorsionCalculationMMFF94.html#a2cf47c38afaedf54148e8ff0eae629f8>
= 0.0;03166 found_rule = true;03167 }03168 03169
// rule (d) page 63203170 if (!found_rule)03171
if (((GetCrd
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBForceFieldMMFF94.html#a7c08f7eff3b784428708f49582334a5c>(type_b)
== 4) && (GetCrd
<http://fossies.org/dox/openbabel-2.3.1/classOpenBabel_1_1OBForceFieldMMFF94.html#a7c08f7eff3b784428708f49582334a5c>(type_c)
== 4))) {03172 double Vb, Vc;03173
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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