From 715eb737818261f5e923d4ad1e0070b1d1331ccd Mon Sep 17 00:00:00 2001
From: pascal <pascal@5a81b35b-ba03-0410-adc8-b2c5c5119f08>
Date: Fri, 23 Apr 2010 14:43:27 +0000
Subject: [PATCH] res_num to index change in calculating sequence separation;
minor changes in float-offsets due to Double->Float
git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2112 5a81b35b-ba03-0410-adc8-b2c5c5119f08
---
modules/qa/src/all_atom_potential.cc | 5 ++++-
modules/qa/src/multi_classifier.hh | 1 +
modules/qa/src/torsion_potential.cc | 12 ++++++------
modules/qa/src/torsion_statistics.cc | 12 ++++++------
4 files changed, 17 insertions(+), 13 deletions(-)
diff --git a/modules/qa/src/all_atom_potential.cc b/modules/qa/src/all_atom_potential.cc
index 8ec0123c3..b59337914 100644
--- a/modules/qa/src/all_atom_potential.cc
+++ b/modules/qa/src/all_atom_potential.cc
@@ -81,7 +81,7 @@ public:
if (d<0) d=0.0;
if (d>options_.lower_cutoff) {
- if (abs(atom_handle.GetResidue().GetNumber().GetNum()-a.GetResidue().GetNumber().GetNum())<options_.sequence_sep) {
+ if (abs(atom_handle.GetResidue().GetIndex()-a.GetResidue().GetIndex())<options_.sequence_sep) {
continue;
}
energy_+=energies_.Get(type_a, type_b, d);
@@ -89,6 +89,9 @@ public:
//std::cout << type_a << "(" << atom_handle.GetQualifiedName() << ")" << " " << type_b << "(" << a.GetQualifiedName() << ")" << " : " << d << " " << energies_.Get(type_a, type_b, d) << std::endl;
}
}
+// else {
+// std::cout << "Unknown type: " << type_b << std::endl;
+// }
}
}
return false;
diff --git a/modules/qa/src/multi_classifier.hh b/modules/qa/src/multi_classifier.hh
index 28107bd91..371b4f4d3 100644
--- a/modules/qa/src/multi_classifier.hh
+++ b/modules/qa/src/multi_classifier.hh
@@ -176,6 +176,7 @@ public:
uint32_t GetIndexOf(Real value) const {
Real factor=(value-lower_bound_)/(upper_bound_-lower_bound_);
uint32_t idx=uint32_t(floor(this->GetNumberOfClasses()*factor));
+// std::cout << value << " " << factor << std::endl;
assert(this->GetNumberOfClasses()>idx);
return idx;
}
diff --git a/modules/qa/src/torsion_potential.cc b/modules/qa/src/torsion_potential.cc
index d40ae0e03..828c6365b 100644
--- a/modules/qa/src/torsion_potential.cc
+++ b/modules/qa/src/torsion_potential.cc
@@ -68,12 +68,12 @@ public:
if (!prev_phit || !prev_psit || !central_phit || !central_psit ||
!next_phit || !next_psit)
return false;
- Real prev_phi=prev_phit.GetAngle()*180/M_PI - 0.000000001;
- Real prev_psi=prev_psit.GetAngle()*180/M_PI - 0.000000001;
- Real central_phi=central_phit.GetAngle()*180/M_PI - 0.000000001;
- Real central_psi=central_psit.GetAngle()*180/M_PI - 0.000000001;
- Real next_phi=next_phit.GetAngle()*180/M_PI - 0.000000001;
- Real next_psi=next_psit.GetAngle()*180/M_PI - 0.000000001;
+ Real prev_phi=prev_phit.GetAngle()*180/M_PI - 0.001; if (prev_phi<-180) prev_phi=-180;
+ Real prev_psi=prev_psit.GetAngle()*180/M_PI - 0.001; if (prev_psi<-180) prev_psi=-180;
+ Real central_phi=central_phit.GetAngle()*180/M_PI - 0.001; if (central_phi<-180) central_phi=-180;
+ Real central_psi=central_psit.GetAngle()*180/M_PI - 0.001; if (central_psi<-180) central_psi=-180;
+ Real next_phi=next_phit.GetAngle()*180/M_PI - 0.001; if (next_phi<-180) next_phi=-180;
+ Real next_psi=next_psit.GetAngle()*180/M_PI - 0.001; if (next_psi<-180) next_psi=-180;
// calculate position of the amino acid in the alphabet
int icenter=this->GetAAIndex(ca);
diff --git a/modules/qa/src/torsion_statistics.cc b/modules/qa/src/torsion_statistics.cc
index e1b427e01..d1cb11026 100644
--- a/modules/qa/src/torsion_statistics.cc
+++ b/modules/qa/src/torsion_statistics.cc
@@ -62,12 +62,12 @@ public:
if (!prev_phit || !prev_psit || !central_phit || !central_psit ||
!next_phit || !next_psit)
return false;
- Real prev_phi=prev_phit.GetAngle()*180/M_PI - 0.000000001;
- Real prev_psi=prev_psit.GetAngle()*180/M_PI - 0.000000001;
- Real central_phi=central_phit.GetAngle()*180/M_PI - 0.000000001;
- Real central_psi=central_psit.GetAngle()*180/M_PI - 0.000000001;
- Real next_phi=next_phit.GetAngle()*180/M_PI - 0.000000001;
- Real next_psi=next_psit.GetAngle()*180/M_PI - 0.000000001;
+ Real prev_phi=prev_phit.GetAngle()*180/M_PI - 0.001;
+ Real prev_psi=prev_psit.GetAngle()*180/M_PI - 0.001;
+ Real central_phi=central_phit.GetAngle()*180/M_PI - 0.001;
+ Real central_psi=central_psit.GetAngle()*180/M_PI - 0.001;
+ Real next_phi=next_phit.GetAngle()*180/M_PI - 0.001;
+ Real next_psi=next_psit.GetAngle()*180/M_PI - 0.001;
histo_.Add(1, ca, prev_phi, prev_psi, central_phi, central_psi, next_phi, next_psi);
return false;
--
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