Skip to content
Snippets Groups Projects
Commit f7b7f2fb authored by Gareth Tribello's avatar Gareth Tribello
Browse files

Ran astyle after last commit

parent 9c3119fe
No related branches found
No related tags found
No related merge requests found
Hide whitespace changes
Inline Side-by-side
src/multicolvar/LocalAverage.cpp
+ 43
− 43
View file @ f7b7f2fb
...@@ -159,7 +159,7 @@ double LocalAverage::compute( const unsigned& tindex, AtomValuePack& myatoms ) c ...@@ -159,7 +159,7 @@ double LocalAverage::compute( const unsigned& tindex, AtomValuePack& myatoms ) c
} }
if( !doNotCalculateDerivatives() ) { if( !doNotCalculateDerivatives() ) {
MultiValue& myder=getInputDerivatives( 0, false, myatoms ); MultiValue& myder=getInputDerivatives( 0, false, myatoms );
// Convert input atom to local index // Convert input atom to local index
unsigned katom = myatoms.getIndex( 0 ); plumed_dbg_assert( katom<atom_lab.size() ); plumed_dbg_assert( atom_lab[katom].first>0 ); unsigned katom = myatoms.getIndex( 0 ); plumed_dbg_assert( katom<atom_lab.size() ); plumed_dbg_assert( atom_lab[katom].first>0 );
...@@ -174,41 +174,41 @@ double LocalAverage::compute( const unsigned& tindex, AtomValuePack& myatoms ) c ...@@ -174,41 +174,41 @@ double LocalAverage::compute( const unsigned& tindex, AtomValuePack& myatoms ) c
for(unsigned j=0; j<myder.getNumberActive(); ++j) { for(unsigned j=0; j<myder.getNumberActive(); ++j) {
unsigned jder=myder.getActiveIndex(j); unsigned jder=myder.getActiveIndex(j);
if( jder<mybasemulticolvars[mmc]->getNumberOfDerivatives()-9 ) { if( jder<mybasemulticolvars[mmc]->getNumberOfDerivatives()-9 ) {
unsigned kder=basen+jder; unsigned kder=basen+jder;
for(unsigned k=2; k<values.size(); ++k) { for(unsigned k=2; k<values.size(); ++k) {
myatoms.addDerivative( k, kder, values[0]*myder.getDerivative(k,jder) ); myatoms.addDerivative( k, kder, values[0]*myder.getDerivative(k,jder) );
myatoms.addDerivative( k, kder, values[k]*myder.getDerivative(0,jder) ); myatoms.addDerivative( k, kder, values[k]*myder.getDerivative(0,jder) );
} }
} else { } else {
unsigned kder=virbas + (jder - mybasemulticolvars[mmc]->getNumberOfDerivatives() + 9); unsigned kder=virbas + (jder - mybasemulticolvars[mmc]->getNumberOfDerivatives() + 9);
for(unsigned k=2; k<values.size(); ++k) { for(unsigned k=2; k<values.size(); ++k) {
myatoms.addDerivative( k, kder, values[0]*myder.getDerivative(k,jder) ); myatoms.addDerivative( k, kder, values[0]*myder.getDerivative(k,jder) );
myatoms.addDerivative( k, kder, values[k]*myder.getDerivative(0,jder) ); myatoms.addDerivative( k, kder, values[k]*myder.getDerivative(0,jder) );
} }
} }
} }
} else { } else {
for(unsigned j=0; j<myder.getNumberActive(); ++j) { for(unsigned j=0; j<myder.getNumberActive(); ++j) {
unsigned jder=myder.getActiveIndex(j); unsigned jder=myder.getActiveIndex(j);
if( jder<mybasemulticolvars[mmc]->getNumberOfDerivatives()-9 ) { if( jder<mybasemulticolvars[mmc]->getNumberOfDerivatives()-9 ) {
unsigned kder=basen+jder; unsigned kder=basen+jder;
myatoms.addDerivative( 1, kder, values[0]*myder.getDerivative(1,jder) ); myatoms.addDerivative( 1, kder, values[0]*myder.getDerivative(1,jder) );
myatoms.addDerivative( 1, kder, values[1]*myder.getDerivative(0,jder) ); myatoms.addDerivative( 1, kder, values[1]*myder.getDerivative(0,jder) );
} else { } else {
unsigned kder=virbas + (jder - mybasemulticolvars[mmc]->getNumberOfDerivatives() + 9); unsigned kder=virbas + (jder - mybasemulticolvars[mmc]->getNumberOfDerivatives() + 9);
myatoms.addDerivative( 1, kder, values[0]*myder.getDerivative(1,jder) ); myatoms.addDerivative( 1, kder, values[0]*myder.getDerivative(1,jder) );
myatoms.addDerivative( 1, kder, values[1]*myder.getDerivative(0,jder) ); myatoms.addDerivative( 1, kder, values[1]*myder.getDerivative(0,jder) );
} }
} }
} }
for(unsigned j=0; j<myder.getNumberActive(); ++j) { for(unsigned j=0; j<myder.getNumberActive(); ++j) {
unsigned jder=myder.getActiveIndex(j); unsigned jder=myder.getActiveIndex(j);
if( jder<mybasemulticolvars[mmc]->getNumberOfDerivatives()-9 ) { if( jder<mybasemulticolvars[mmc]->getNumberOfDerivatives()-9 ) {
unsigned kder=basen+jder; unsigned kder=basen+jder;
myvals.addTemporyDerivative( kder, myder.getDerivative(0, jder) ); myvals.addTemporyDerivative( kder, myder.getDerivative(0, jder) );
} else { } else {
unsigned kder=virbas + (jder - mybasemulticolvars[mmc]->getNumberOfDerivatives() + 9); unsigned kder=virbas + (jder - mybasemulticolvars[mmc]->getNumberOfDerivatives() + 9);
myvals.addTemporyDerivative( kder, myder.getDerivative(0, jder) ); myvals.addTemporyDerivative( kder, myder.getDerivative(0, jder) );
} }
} }
myder.clearAll(); myder.clearAll();
...@@ -248,17 +248,17 @@ double LocalAverage::compute( const unsigned& tindex, AtomValuePack& myatoms ) c ...@@ -248,17 +248,17 @@ double LocalAverage::compute( const unsigned& tindex, AtomValuePack& myatoms ) c
for(unsigned j=0; j<myder.getNumberActive(); ++j) { for(unsigned j=0; j<myder.getNumberActive(); ++j) {
unsigned jder=myder.getActiveIndex(j); unsigned jder=myder.getActiveIndex(j);
if( jder<mybasemulticolvars[mmc]->getNumberOfDerivatives()-9 ) { if( jder<mybasemulticolvars[mmc]->getNumberOfDerivatives()-9 ) {
unsigned kder=basen+jder; unsigned kder=basen+jder;
for(unsigned k=2; k<values.size(); ++k) { for(unsigned k=2; k<values.size(); ++k) {
myatoms.addDerivative( k, kder, sw*values[0]*myder.getDerivative(k,jder) ); myatoms.addDerivative( k, kder, sw*values[0]*myder.getDerivative(k,jder) );
myatoms.addDerivative( k, kder, sw*values[k]*myder.getDerivative(0,jder) ); myatoms.addDerivative( k, kder, sw*values[k]*myder.getDerivative(0,jder) );
} }
} else { } else {
unsigned kder=virbas + (jder - mybasemulticolvars[mmc]->getNumberOfDerivatives() + 9); unsigned kder=virbas + (jder - mybasemulticolvars[mmc]->getNumberOfDerivatives() + 9);
for(unsigned k=2; k<values.size(); ++k) { for(unsigned k=2; k<values.size(); ++k) {
myatoms.addDerivative( k, kder, sw*values[0]*myder.getDerivative(k,jder) ); myatoms.addDerivative( k, kder, sw*values[0]*myder.getDerivative(k,jder) );
myatoms.addDerivative( k, kder, sw*values[k]*myder.getDerivative(0,jder) ); myatoms.addDerivative( k, kder, sw*values[k]*myder.getDerivative(0,jder) );
} }
} }
} }
for(unsigned k=2; k<values.size(); ++k) { for(unsigned k=2; k<values.size(); ++k) {
...@@ -270,13 +270,13 @@ double LocalAverage::compute( const unsigned& tindex, AtomValuePack& myatoms ) c ...@@ -270,13 +270,13 @@ double LocalAverage::compute( const unsigned& tindex, AtomValuePack& myatoms ) c
for(unsigned j=0; j<myder.getNumberActive(); ++j) { for(unsigned j=0; j<myder.getNumberActive(); ++j) {
unsigned jder=myder.getActiveIndex(j); unsigned jder=myder.getActiveIndex(j);
if( jder<mybasemulticolvars[mmc]->getNumberOfDerivatives()-9 ) { if( jder<mybasemulticolvars[mmc]->getNumberOfDerivatives()-9 ) {
unsigned kder=basen+jder; unsigned kder=basen+jder;
myatoms.addDerivative( 1, kder, sw*values[0]*myder.getDerivative(1,jder) ); myatoms.addDerivative( 1, kder, sw*values[0]*myder.getDerivative(1,jder) );
myatoms.addDerivative( 1, kder, sw*values[1]*myder.getDerivative(0,jder) ); myatoms.addDerivative( 1, kder, sw*values[1]*myder.getDerivative(0,jder) );
} else { } else {
unsigned kder=virbas + (jder - mybasemulticolvars[mmc]->getNumberOfDerivatives() + 9); unsigned kder=virbas + (jder - mybasemulticolvars[mmc]->getNumberOfDerivatives() + 9);
myatoms.addDerivative( 1, kder, sw*values[0]*myder.getDerivative(1,jder) ); myatoms.addDerivative( 1, kder, sw*values[0]*myder.getDerivative(1,jder) );
myatoms.addDerivative( 1, kder, sw*values[1]*myder.getDerivative(0,jder) ); myatoms.addDerivative( 1, kder, sw*values[1]*myder.getDerivative(0,jder) );
} }
} }
addAtomDerivatives( 1, 0, (-dfunc)*values[0]*values[1]*distance, myatoms ); addAtomDerivatives( 1, 0, (-dfunc)*values[0]*values[1]*distance, myatoms );
...@@ -287,13 +287,13 @@ double LocalAverage::compute( const unsigned& tindex, AtomValuePack& myatoms ) c ...@@ -287,13 +287,13 @@ double LocalAverage::compute( const unsigned& tindex, AtomValuePack& myatoms ) c
addAtomDerivatives( -1, 0, (-dfunc)*values[0]*distance, myatoms ); addAtomDerivatives( -1, 0, (-dfunc)*values[0]*distance, myatoms );
addAtomDerivatives( -1, i, (+dfunc)*values[0]*distance, myatoms ); addAtomDerivatives( -1, i, (+dfunc)*values[0]*distance, myatoms );
for(unsigned j=0; j<myder.getNumberActive(); ++j) { for(unsigned j=0; j<myder.getNumberActive(); ++j) {
unsigned jder=myder.getActiveIndex(j); unsigned jder=myder.getActiveIndex(j);
if( jder<mybasemulticolvars[mmc]->getNumberOfDerivatives()-9 ) { if( jder<mybasemulticolvars[mmc]->getNumberOfDerivatives()-9 ) {
unsigned kder=basen+jder; unsigned kder=basen+jder;
myvals.addTemporyDerivative( kder, sw*myder.getDerivative(0, jder) ); myvals.addTemporyDerivative( kder, sw*myder.getDerivative(0, jder) );
} else { } else {
unsigned kder=virbas + (jder - mybasemulticolvars[mmc]->getNumberOfDerivatives() + 9); unsigned kder=virbas + (jder - mybasemulticolvars[mmc]->getNumberOfDerivatives() + 9);
myvals.addTemporyDerivative( kder, sw*myder.getDerivative(0, jder) ); myvals.addTemporyDerivative( kder, sw*myder.getDerivative(0, jder) );
} }
} }
myatoms.addTemporyBoxDerivatives( (-dfunc)*values[0]*vir ); myatoms.addTemporyBoxDerivatives( (-dfunc)*values[0]*vir );
......
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment