From 31c6e0a301deaed32fb97a9b704bd10bb78a4168 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Thu, 30 Nov 2017 09:21:06 +0100
Subject: [PATCH] isdb: removed warnings
---
src/isdb/CS2Backbone.cpp | 28 ++++++++++++++--------------
src/isdb/Jcoupling.cpp | 2 +-
src/isdb/Metainference.cpp | 2 +-
src/isdb/MetainferenceBase.cpp | 2 +-
src/isdb/MetainferenceBase.h | 8 ++++----
src/isdb/RDC.cpp | 5 ++---
6 files changed, 23 insertions(+), 24 deletions(-)
diff --git a/src/isdb/CS2Backbone.cpp b/src/isdb/CS2Backbone.cpp
index f49730a96..2970b6ff3 100644
--- a/src/isdb/CS2Backbone.cpp
+++ b/src/isdb/CS2Backbone.cpp
@@ -771,9 +771,9 @@ void CS2Backbone::read_cs(const string &file, const string &nucl) {
string tok;
tok = *iter; ++iter;
if(tok[0]=='#') { ++iter; continue;}
- unsigned p = atoi(tok.c_str());
+ int p = atoi(tok.c_str());
p = p - 1;
- const unsigned seg = frag_segment(p);
+ const int seg = frag_segment(p);
p = frag_relitive_index(p,seg);
if(oldp==-1) oldp=p;
if(oldseg==-1) oldseg=seg;
@@ -1160,7 +1160,7 @@ void CS2Backbone::calculate()
}
}
#pragma omp critical
- if(camshift) for(int i=0; i<getPositions().size(); i++) setAtomsDerivatives(getPntrToValue(),i,omp_deriv[i]);
+ if(camshift) for(unsigned i=0; i<getPositions().size(); i++) setAtomsDerivatives(getPntrToValue(),i,omp_deriv[i]);
}
if(getDoScore()) {
@@ -2145,7 +2145,7 @@ void CS2Backbone::debug_report() {
printf("\t -------------------------------\n");
printf("\t Number of segments: %u\n", static_cast<unsigned>(atom.size()));
printf("\t Segments size: ");
- for(unsigned i=0; i<atom.size(); i++) printf("%u ", static_cast<unsigned>(atom[i].size())); printf("\n");
+ for(unsigned i=0; i<atom.size(); i++) {printf("%u ", static_cast<unsigned>(atom[i].size()));} printf("\n");
printf("\t%8s %8s %8s %8s %8s %8s %8s %8s %8s %8s %8s %8s \n",
"Seg","N","AA","Prev","Curr","Next","SC","XD1","XD2","Phi","Psi","Chi1");
for(unsigned i=0; i<atom.size(); i++) {
@@ -2163,15 +2163,15 @@ void CS2Backbone::debug_report() {
(unsigned)atom[i][j].psi.size(),
(unsigned)atom[i][j].chi1.size());
- for(unsigned k=0; k<atom[i][j].prev.size(); k++) printf("%8i ", atom[i][j].prev[k]); printf("\n");
- for(unsigned k=0; k<atom[i][j].curr.size(); k++) printf("%8i ", atom[i][j].curr[k]); printf("\n");
- for(unsigned k=0; k<atom[i][j].next.size(); k++) printf("%8i ", atom[i][j].next[k]); printf("\n");
- for(unsigned k=0; k<atom[i][j].side_chain.size(); k++) printf("%8i ", atom[i][j].side_chain[k]); printf("\n");
- for(unsigned k=0; k<atom[i][j].xd1.size(); k++) printf("%8i ", atom[i][j].xd1[k]); printf("\n");
- for(unsigned k=0; k<atom[i][j].xd2.size(); k++) printf("%8i ", atom[i][j].xd2[k]); printf("\n");
- for(unsigned k=0; k<atom[i][j].phi.size(); k++) printf("%8i ", atom[i][j].phi[k]); printf("\n");
- for(unsigned k=0; k<atom[i][j].psi.size(); k++) printf("%8i ", atom[i][j].psi[k]); printf("\n");
- for(unsigned k=0; k<atom[i][j].chi1.size(); k++) printf("%8i ", atom[i][j].chi1[k]); printf("\n");
+ for(unsigned k=0; k<atom[i][j].prev.size(); k++) { printf("%8i ", atom[i][j].prev[k]);} printf("\n");
+ for(unsigned k=0; k<atom[i][j].curr.size(); k++) { printf("%8i ", atom[i][j].curr[k]);} printf("\n");
+ for(unsigned k=0; k<atom[i][j].next.size(); k++) { printf("%8i ", atom[i][j].next[k]);} printf("\n");
+ for(unsigned k=0; k<atom[i][j].side_chain.size(); k++) { printf("%8i ", atom[i][j].side_chain[k]);} printf("\n");
+ for(unsigned k=0; k<atom[i][j].xd1.size(); k++) { printf("%8i ", atom[i][j].xd1[k]);} printf("\n");
+ for(unsigned k=0; k<atom[i][j].xd2.size(); k++) { printf("%8i ", atom[i][j].xd2[k]);} printf("\n");
+ for(unsigned k=0; k<atom[i][j].phi.size(); k++) { printf("%8i ", atom[i][j].phi[k]);} printf("\n");
+ for(unsigned k=0; k<atom[i][j].psi.size(); k++) { printf("%8i ", atom[i][j].psi[k]);} printf("\n");
+ for(unsigned k=0; k<atom[i][j].chi1.size(); k++) { printf("%8i ", atom[i][j].chi1[k]);} printf("\n");
}
}
@@ -2182,7 +2182,7 @@ void CS2Backbone::debug_report() {
printf("\t%8s %8s %8s %8s\n", "Num","Type","RType","N.atoms");
for(unsigned i=0; i<ringInfo.size(); i++) {
printf("\t%8u %8u %8u \n",i+1,ringInfo[i].rtype,ringInfo[i].numAtoms);
- for(unsigned j=0; j<ringInfo[i].numAtoms; j++) printf("%8u ", ringInfo[i].atom[j]); printf("\n");
+ for(unsigned j=0; j<ringInfo[i].numAtoms; j++) {printf("%8u ", ringInfo[i].atom[j]);} printf("\n");
}
}
diff --git a/src/isdb/Jcoupling.cpp b/src/isdb/Jcoupling.cpp
index da0df77d2..bb0651e5f 100644
--- a/src/isdb/Jcoupling.cpp
+++ b/src/isdb/Jcoupling.cpp
@@ -169,7 +169,7 @@ JCoupling::JCoupling(const ActionOptions&ao):
ncoupl_ = atoms.size()/6;
// Parse J-Coupling type, this will determine the Karplus parameters
- unsigned jtype_;
+ unsigned jtype_ = CUSTOM;
string string_type;
parse("TYPE", string_type);
if(string_type == "HAN") {
diff --git a/src/isdb/Metainference.cpp b/src/isdb/Metainference.cpp
index f9ea30eff..5bdf32c13 100644
--- a/src/isdb/Metainference.cpp
+++ b/src/isdb/Metainference.cpp
@@ -1085,7 +1085,7 @@ void Metainference::doMonteCarlo(const vector<double> &mean_)
}
// calculate new energy
- double new_energy;
+ double new_energy = 0.;
switch(noise_type_) {
case GAUSS:
new_energy = getEnergyGJ(mean_,new_sigma,scale_,offset_);
diff --git a/src/isdb/MetainferenceBase.cpp b/src/isdb/MetainferenceBase.cpp
index 36f2493ff..c192a199c 100644
--- a/src/isdb/MetainferenceBase.cpp
+++ b/src/isdb/MetainferenceBase.cpp
@@ -889,7 +889,7 @@ void MetainferenceBase::doMonteCarlo(const vector<double> &mean_)
}
// calculate new energy
- double new_energy;
+ double new_energy=0.;
switch(noise_type_) {
case GAUSS:
new_energy = getEnergyGJ(mean_,new_sigma,scale_,offset_);
diff --git a/src/isdb/MetainferenceBase.h b/src/isdb/MetainferenceBase.h
index f5b3f686f..5fc1affa8 100644
--- a/src/isdb/MetainferenceBase.h
+++ b/src/isdb/MetainferenceBase.h
@@ -277,7 +277,7 @@ void MetainferenceBase::setDerivatives() {
// Resize all derivative arrays
forces.resize( nder ); forcesToApply.resize( nder );
- for(unsigned i=0; i<getNumberOfComponents(); ++i) getPntrToComponent(i)->resizeDerivatives(nder);
+ for(int i=0; i<getNumberOfComponents(); ++i) getPntrToComponent(i)->resizeDerivatives(nder);
}
inline
@@ -312,11 +312,11 @@ void MetainferenceBase::calculateNumericalDerivatives( ActionWithValue* a ) {
}
if( getNumberOfAtoms()>0 ) {
Matrix<double> save_derivatives( getNumberOfComponents(), getNumberOfArguments() );
- for(unsigned j=0; j<getNumberOfComponents(); ++j) {
+ for(int j=0; j<getNumberOfComponents(); ++j) {
for(unsigned i=0; i<getNumberOfArguments(); ++i) if(getPntrToComponent(j)->hasDerivatives()) save_derivatives(j,i)=getPntrToComponent(j)->getDerivative(i);
}
calculateAtomicNumericalDerivatives( a, getNumberOfArguments() );
- for(unsigned j=0; j<getNumberOfComponents(); ++j) {
+ for(int j=0; j<getNumberOfComponents(); ++j) {
for(unsigned i=0; i<getNumberOfArguments(); ++i) if(getPntrToComponent(j)->hasDerivatives()) getPntrToComponent(j)->addDerivative( i, save_derivatives(j,i) );
}
}
@@ -325,7 +325,7 @@ void MetainferenceBase::calculateNumericalDerivatives( ActionWithValue* a ) {
inline
void MetainferenceBase::apply() {
bool wasforced=false; forcesToApply.assign(forcesToApply.size(),0.0);
- for(unsigned i=0; i<getNumberOfComponents(); ++i) {
+ for(int i=0; i<getNumberOfComponents(); ++i) {
if( getPntrToComponent(i)->applyForce( forces ) ) {
wasforced=true;
for(unsigned i=0; i<forces.size(); ++i) forcesToApply[i]+=forces[i];
diff --git a/src/isdb/RDC.cpp b/src/isdb/RDC.cpp
index 8827c8d38..c871c3800 100644
--- a/src/isdb/RDC.cpp
+++ b/src/isdb/RDC.cpp
@@ -228,10 +228,9 @@ RDC::RDC(const ActionOptions&ao):
const double RDCConst = 0.3356806;
const double PCSConst = 1.0;
- bool rdc = true;
- if( getName().find("RDC")!=std::string::npos) { Const *= RDCConst; rdc=true;}
- else if( getName().find("PCS")!=std::string::npos) { Const *= PCSConst; rdc=false;}
+ if( getName().find("RDC")!=std::string::npos) { Const *= RDCConst; }
+ else if( getName().find("PCS")!=std::string::npos) { Const *= PCSConst; }
// Read in the atoms
vector<AtomNumber> t, atoms;
--
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