diff --git a/regtest/manyrestraints/rt53/deriv.reference b/regtest/manyrestraints/rt53/deriv.reference
index 57d4911611198793291d3b2a3ab25b0ad9137a4a..e4f7eb65d6c5436f55b96d6792b1d8b8f7364b0c 100644
--- a/regtest/manyrestraints/rt53/deriv.reference
+++ b/regtest/manyrestraints/rt53/deriv.reference
@@ -1,346 +1,361 @@
#! FIELDS time parameter sr.bias srnum.bias
- 0.000000 0 -0.0006 -0.0006
- 0.000000 1 0.0017 0.0017
- 0.000000 2 -0.0038 -0.0038
- 0.000000 3 -0.0006 -0.0006
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- 0.000000 11 -0.0038 -0.0038
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- 0.000000 13 0.0017 0.0017
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- 0.000000 18 -0.0006 -0.0006
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- 0.000000 21 -0.0006 -0.0006
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- 0.000000 25 0.0017 0.0017
- 0.000000 26 -0.0038 -0.0038
- 0.000000 27 0.0106 0.0106
- 0.000000 28 -0.0318 -0.0318
- 0.000000 29 0.0716 0.0716
- 0.000000 30 -0.0006 -0.0006
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- 0.000000 33 -0.0006 -0.0006
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- 0.000000 37 0.0017 0.0017
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+ 0.100000 56 0.0000 0.0000
+ 0.100000 57 0.0000 0.0000
+ 0.100000 58 0.0000 0.0000
+ 0.100000 59 0.0000 0.0000
+ 0.100000 60 0.0000 0.0000
+ 0.100000 61 0.0000 0.0000
+ 0.100000 62 0.0000 0.0000
+ 0.100000 63 -0.0020 -0.0020
+ 0.100000 64 0.0090 0.0090
+ 0.100000 65 -0.0199 -0.0199
+ 0.100000 66 0.0090 0.0090
+ 0.100000 67 -0.0404 -0.0404
+ 0.100000 68 0.0890 0.0890
+ 0.100000 69 -0.0199 -0.0199
+ 0.100000 70 0.0890 0.0890
+ 0.100000 71 -0.1964 -0.1964
+ 0.150000 0 -0.0055 -0.0055
+ 0.150000 1 0.0358 0.0358
+ 0.150000 2 -0.0777 -0.0777
+ 0.150000 3 0.0000 0.0000
+ 0.150000 4 0.0000 0.0000
+ 0.150000 5 0.0000 0.0000
+ 0.150000 6 0.0000 0.0000
+ 0.150000 7 0.0000 0.0000
+ 0.150000 8 0.0000 0.0000
+ 0.150000 9 0.0000 0.0000
+ 0.150000 10 0.0000 0.0000
+ 0.150000 11 0.0000 0.0000
+ 0.150000 12 0.0000 0.0000
+ 0.150000 13 0.0000 0.0000
+ 0.150000 14 0.0000 0.0000
+ 0.150000 15 0.0000 0.0000
+ 0.150000 16 0.0000 0.0000
+ 0.150000 17 0.0000 0.0000
+ 0.150000 18 0.0000 0.0000
+ 0.150000 19 0.0000 0.0000
+ 0.150000 20 0.0000 0.0000
+ 0.150000 21 0.0000 0.0000
+ 0.150000 22 0.0000 0.0000
+ 0.150000 23 0.0000 0.0000
+ 0.150000 24 0.0000 0.0000
+ 0.150000 25 0.0000 0.0000
+ 0.150000 26 0.0000 0.0000
+ 0.150000 27 0.0000 0.0000
+ 0.150000 28 0.0000 0.0000
+ 0.150000 29 0.0000 0.0000
+ 0.150000 30 0.0056 0.0056
+ 0.150000 31 -0.0358 -0.0358
+ 0.150000 32 0.0769 0.0769
+ 0.150000 33 0.0000 0.0000
+ 0.150000 34 0.0000 0.0000
+ 0.150000 35 0.0000 0.0000
+ 0.150000 36 -0.0001 -0.0001
+ 0.150000 37 -0.0001 -0.0001
+ 0.150000 38 0.0008 0.0008
+ 0.150000 39 0.0000 0.0000
+ 0.150000 40 0.0000 0.0000
+ 0.150000 41 0.0000 0.0000
+ 0.150000 42 0.0000 0.0000
+ 0.150000 43 0.0000 0.0000
+ 0.150000 44 0.0000 0.0000
+ 0.150000 45 0.0000 0.0000
+ 0.150000 46 0.0000 0.0000
+ 0.150000 47 0.0000 0.0000
+ 0.150000 48 0.0000 0.0000
+ 0.150000 49 0.0000 0.0000
+ 0.150000 50 0.0000 0.0000
+ 0.150000 51 0.0000 0.0000
+ 0.150000 52 0.0000 0.0000
+ 0.150000 53 0.0000 0.0000
+ 0.150000 54 0.0000 0.0000
+ 0.150000 55 0.0000 0.0000
+ 0.150000 56 0.0000 0.0000
+ 0.150000 57 0.0000 0.0000
+ 0.150000 58 0.0000 0.0000
+ 0.150000 59 0.0000 0.0000
+ 0.150000 60 0.0000 0.0000
+ 0.150000 61 0.0000 0.0000
+ 0.150000 62 0.0000 0.0000
+ 0.150000 63 -0.0010 -0.0010
+ 0.150000 64 0.0064 0.0064
+ 0.150000 65 -0.0135 -0.0135
+ 0.150000 66 0.0064 0.0064
+ 0.150000 67 -0.0409 -0.0409
+ 0.150000 68 0.0880 0.0880
+ 0.150000 69 -0.0135 -0.0135
+ 0.150000 70 0.0880 0.0880
+ 0.150000 71 -0.1907 -0.1907
+ 0.200000 0 -0.0031 -0.0031
+ 0.200000 1 0.0346 0.0346
+ 0.200000 2 -0.0749 -0.0749
+ 0.200000 3 0.0000 0.0000
+ 0.200000 4 0.0000 0.0000
+ 0.200000 5 0.0000 0.0000
+ 0.200000 6 0.0000 0.0000
+ 0.200000 7 0.0000 0.0000
+ 0.200000 8 0.0000 0.0000
+ 0.200000 9 0.0000 0.0000
+ 0.200000 10 0.0000 0.0000
+ 0.200000 11 0.0000 0.0000
+ 0.200000 12 0.0000 0.0000
+ 0.200000 13 0.0000 0.0000
+ 0.200000 14 0.0000 0.0000
+ 0.200000 15 0.0000 0.0000
+ 0.200000 16 0.0000 0.0000
+ 0.200000 17 0.0000 0.0000
+ 0.200000 18 0.0000 0.0000
+ 0.200000 19 0.0000 0.0000
+ 0.200000 20 0.0000 0.0000
+ 0.200000 21 0.0000 0.0000
+ 0.200000 22 0.0000 0.0000
+ 0.200000 23 0.0000 0.0000
+ 0.200000 24 0.0000 0.0000
+ 0.200000 25 0.0000 0.0000
+ 0.200000 26 0.0000 0.0000
+ 0.200000 27 0.0000 0.0000
+ 0.200000 28 0.0000 0.0000
+ 0.200000 29 0.0000 0.0000
+ 0.200000 30 0.0033 0.0033
+ 0.200000 31 -0.0344 -0.0344
+ 0.200000 32 0.0726 0.0726
+ 0.200000 33 0.0000 0.0000
+ 0.200000 34 0.0000 0.0000
+ 0.200000 35 0.0000 0.0000
+ 0.200000 36 -0.0003 -0.0003
+ 0.200000 37 -0.0002 -0.0002
+ 0.200000 38 0.0023 0.0023
+ 0.200000 39 0.0000 0.0000
+ 0.200000 40 0.0000 0.0000
+ 0.200000 41 0.0000 0.0000
+ 0.200000 42 0.0000 0.0000
+ 0.200000 43 0.0000 0.0000
+ 0.200000 44 0.0000 0.0000
+ 0.200000 45 0.0000 0.0000
+ 0.200000 46 0.0000 0.0000
+ 0.200000 47 0.0000 0.0000
+ 0.200000 48 0.0000 0.0000
+ 0.200000 49 0.0000 0.0000
+ 0.200000 50 0.0000 0.0000
+ 0.200000 51 0.0000 0.0000
+ 0.200000 52 0.0000 0.0000
+ 0.200000 53 0.0000 0.0000
+ 0.200000 54 0.0000 0.0000
+ 0.200000 55 0.0000 0.0000
+ 0.200000 56 0.0000 0.0000
+ 0.200000 57 0.0000 0.0000
+ 0.200000 58 0.0000 0.0000
+ 0.200000 59 0.0000 0.0000
+ 0.200000 60 0.0000 0.0000
+ 0.200000 61 0.0000 0.0000
+ 0.200000 62 0.0000 0.0000
+ 0.200000 63 -0.0004 -0.0004
+ 0.200000 64 0.0038 0.0038
+ 0.200000 65 -0.0075 -0.0075
+ 0.200000 66 0.0038 0.0038
+ 0.200000 67 -0.0398 -0.0398
+ 0.200000 68 0.0844 0.0844
+ 0.200000 69 -0.0075 -0.0075
+ 0.200000 70 0.0844 0.0844
+ 0.200000 71 -0.1826 -0.1826
diff --git a/regtest/manyrestraints/rt53/plumed.dat b/regtest/manyrestraints/rt53/plumed.dat
index 5402b6e464ac51b1bca70db85d3ad7a4833c0b68..943997d3963f510743ff6717669e73c0c1897dff 100644
--- a/regtest/manyrestraints/rt53/plumed.dat
+++ b/regtest/manyrestraints/rt53/plumed.dat
@@ -1,4 +1,7 @@
-SPHERICAL_RESTRAINT ATOMS=1-20 RADIUS=2.5 KAPPA=0.2 LABEL=sr
-SPHERICAL_RESTRAINT ATOMS=1-20 RADIUS=2.5 KAPPA=0.2 NUMERICAL_DERIVATIVES LABEL=srnum
+COM ATOMS=1-20 LABEL=c1
+DISTANCES GROUPA=c1 GROUPB=1-20 LABEL=d1
+UWALLS DATA=d1 AT=2.5 KAPPA=0.2 LABEL=sr
+UWALLS DATA=d1 AT=2.5 KAPPA=0.2 NUMERICAL_DERIVATIVES LABEL=srnum
+
PRINT ARG=sr.bias FILE=colvar FMT=%8.4f
DUMPDERIVATIVES ARG=sr.bias,srnum.bias FILE=deriv FMT=%8.4f
diff --git a/src/crystallization/VectorMultiColvar.cpp b/src/crystallization/VectorMultiColvar.cpp
index a165d1f2fdb2e859422e57eb9a1d9642c4ca73c9..ec5a61808570135fab622dd01f65c80bfba1e0af 100644
--- a/src/crystallization/VectorMultiColvar.cpp
+++ b/src/crystallization/VectorMultiColvar.cpp
@@ -120,7 +120,7 @@ vesselbase::StoreDataVessel* VectorMultiColvar::buildDataStashes(){
}
void VectorMultiColvar::getValueForTask( const unsigned& iatom, std::vector<double>& vals ){
- plumed_dbg_assert( vecs && vals.size()==(getNumberOfQuantities-4) );
+ plumed_dbg_assert( vecs && vals.size()==(getNumberOfQuantities()-4) );
MultiColvarBase::getValueForTask( iatom, vv1 ); vecs->getVector( iatom, vv2 );
vals[0]=vv1[0]; for(unsigned i=0;i<vv2.size();++i) vals[i+1]=vv2[i];
}
diff --git a/src/manyrestraints/ManyRestraintsBase.cpp b/src/manyrestraints/ManyRestraintsBase.cpp
index 745b7ab53fcb93e2ab6488f2bccae62937c40ef5..2a37fbb282d0ff769c3c0a16c5cc870d6f8ccd1b 100644
--- a/src/manyrestraints/ManyRestraintsBase.cpp
+++ b/src/manyrestraints/ManyRestraintsBase.cpp
@@ -28,8 +28,8 @@ namespace manyrestraints {
void ManyRestraintsBase::registerKeywords( Keywords& keys ){
Action::registerKeywords( keys );
ActionWithValue::registerKeywords( keys );
- ActionAtomistic::registerKeywords( keys );
ActionWithVessel::registerKeywords( keys );
+ ActionWithInputVessel::registerKeywords( keys );
ActionPilot::registerKeywords( keys );
keys.add("hidden","STRIDE","the frequency with which the forces due to the bias should be calculated. This can be used to correctly set up multistep algorithms");
keys.remove("TOL");
@@ -37,30 +37,47 @@ void ManyRestraintsBase::registerKeywords( Keywords& keys ){
ManyRestraintsBase::ManyRestraintsBase(const ActionOptions& ao):
Action(ao),
-ActionAtomistic(ao),
ActionWithValue(ao),
ActionPilot(ao),
-ActionWithVessel(ao)
+ActionWithVessel(ao),
+ActionWithInputVessel(ao)
{
+ // Read in the vessel we are action on
+ readArgument("bridge");
+ aves=dynamic_cast<ActionWithVessel*>( getDependencies()[0] );
+ plumed_assert( getDependencies().size()==1 && aves );
+ log.printf(" adding restraints on variables calculated by %s action with label %s\n",
+ aves->getName().c_str(),aves->getLabel().c_str());
+
+ // And turn on the derivatives (note problems here because of ActionWithValue)
+ turnOnDerivatives(); needsDerivatives();
+
+ // Now create the vessel
+ std::string fake_input="LABEL=bias";
+ addVessel( "SUM", fake_input, 0 );
+ readVesselKeywords();
}
-void ManyRestraintsBase::turnOnDerivatives(){
- error("restraints cannot be used as collective variables");
+void ManyRestraintsBase::doJobsRequiredBeforeTaskList(){
+ ActionWithVessel::doJobsRequiredBeforeTaskList();
+ ActionWithValue::clearDerivatives();
}
-void ManyRestraintsBase::createRestraints( const unsigned& nrestraints ){
- std::string fake_input;
- for(unsigned i=0;i<nrestraints;++i) addTaskToList(i);
- addVessel( "SUM", fake_input, 0, "bias" );
- readVesselKeywords();
- forcesToApply.resize( getNumberOfDerivatives() );
+void ManyRestraintsBase::applyChainRuleForDerivatives( const double& df ){
+ // Value (this could be optimized more -- GAT)
+ for(unsigned i=0;i<aves->getNumberOfDerivatives();++i){
+ setElementDerivative( i, df*aves->getElementDerivative(i) );
+ }
+ // And weights
+ unsigned nder=aves->getNumberOfDerivatives();
+ for(unsigned i=0;i<aves->getNumberOfDerivatives();++i){
+ setElementDerivative( nder+i, aves->getElementDerivative(nder+i) );
+ }
}
void ManyRestraintsBase::apply(){
plumed_dbg_assert( getNumberOfComponents()==1 );
- getPntrToComponent(0)->addForce(-1.0);
- bool wasforced=getForcesFromVessels( forcesToApply );
- plumed_assert( wasforced ); setForcesOnAtoms( forcesToApply );
+ getPntrToComponent(0)->addForce( -1.0*getStride() );
}
}
diff --git a/src/manyrestraints/ManyRestraintsBase.h b/src/manyrestraints/ManyRestraintsBase.h
index 9f116aa024412cf24926f1cc5062f1abd34c71d2..612f2327af8d3a75f0765ed3611c6b7e85a38dea 100644
--- a/src/manyrestraints/ManyRestraintsBase.h
+++ b/src/manyrestraints/ManyRestraintsBase.h
@@ -26,59 +26,59 @@
#include "core/ActionWithValue.h"
#include "core/ActionPilot.h"
#include "vesselbase/ActionWithVessel.h"
+#include "vesselbase/ActionWithInputVessel.h"
namespace PLMD {
namespace manyrestraints {
class ManyRestraintsBase :
- public ActionAtomistic,
public ActionWithValue,
public ActionPilot,
- public vesselbase::ActionWithVessel
+ public vesselbase::ActionWithVessel,
+ public vesselbase::ActionWithInputVessel
{
private:
- std::vector<double> forcesToApply;
+/// Pointer to underlying action with vessel
+ vesselbase::ActionWithVessel* aves;
protected:
- void createRestraints( const unsigned& nrestraints );
-/// Add some derivatives to a particular atom
- void addAtomsDerivatives(const int&,const Vector&);
-/// Add some derivatives to the virial
- void addBoxDerivatives(const Tensor&);
+/// Get the value of the current cv
+ double getValue();
+/// Get the weight of the current cv
+ double getWeight();
+/// Apply the chain rule to calculate the derivatives
+ void applyChainRuleForDerivatives( const double& df );
public:
static void registerKeywords( Keywords& keys );
ManyRestraintsBase(const ActionOptions&);
- void turnOnDerivatives();
+ bool isPeriodic(){ return false; }
unsigned getNumberOfDerivatives();
+/// Routines that have to be defined so as not to have problems with virtual methods
+ void deactivate_task(){};
+/// Don't actually clear the derivatives when this is called from plumed main.
+/// They are calculated inside another action and clearing them would be bad
+ void clearDerivatives(){}
+/// Do jobs required before tasks are undertaken
+ void doJobsRequiredBeforeTaskList();
+// Calculate does nothing
+ void calculate(){};
/// Deactivate task now does nothing
- void deactivate_task(){}
void apply();
+ void applyBridgeForces( const std::vector<double>& bb ){ plumed_assert( bb.size()==0 ); }
};
inline
unsigned ManyRestraintsBase::getNumberOfDerivatives(){
- return 3*getNumberOfAtoms() + 9;
+ return aves->getNumberOfDerivatives();
}
inline
-void ManyRestraintsBase::addAtomsDerivatives(const int& iatom, const Vector& der){
- plumed_dbg_assert( iatom<getNumberOfAtoms() );
- addElementDerivative( 3*iatom+0, der[0] );
- addElementDerivative( 3*iatom+1, der[1] );
- addElementDerivative( 3*iatom+2, der[2] );
+double ManyRestraintsBase::getValue(){
+ return aves->getElementValue(0);
}
-
+
inline
-void ManyRestraintsBase::addBoxDerivatives(const Tensor& vir){
- int natoms=getNumberOfAtoms();
- addElementDerivative( 3*natoms+0, vir(0,0) );
- addElementDerivative( 3*natoms+1, vir(0,1) );
- addElementDerivative( 3*natoms+2, vir(0,2) );
- addElementDerivative( 3*natoms+3, vir(1,0) );
- addElementDerivative( 3*natoms+4, vir(1,1) );
- addElementDerivative( 3*natoms+5, vir(1,2) );
- addElementDerivative( 3*natoms+6, vir(2,0) );
- addElementDerivative( 3*natoms+7, vir(2,1) );
- addElementDerivative( 3*natoms+8, vir(2,2) );
+double ManyRestraintsBase::getWeight(){
+ return aves->getElementValue(1);
}
}
diff --git a/src/manyrestraints/Sphere.cpp b/src/manyrestraints/UWalls.cpp
similarity index 53%
rename from src/manyrestraints/Sphere.cpp
rename to src/manyrestraints/UWalls.cpp
index a97ab3a8c85debbcb960e56a391de77bdc4a6c2d..9a278140ffa2502a6fe5d4177652ae141bfe7762 100644
--- a/src/manyrestraints/Sphere.cpp
+++ b/src/manyrestraints/UWalls.cpp
@@ -25,98 +25,54 @@
namespace PLMD {
namespace manyrestraints {
-class Sphere : public ManyRestraintsBase {
+class UWalls : public ManyRestraintsBase {
private:
double at;
double kappa;
double exp;
double eps;
double offset;
- bool nopbc;
- Vector com;
- std::vector<double> com_deriv;
public:
static void registerKeywords( Keywords& keys );
- Sphere( const ActionOptions& );
- bool isPeriodic(){ return false; }
+ UWalls( const ActionOptions& );
void performTask();
- void calculate();
};
-PLUMED_REGISTER_ACTION(Sphere,"SPHERICAL_RESTRAINT")
+PLUMED_REGISTER_ACTION(UWalls,"UWALLS")
-void Sphere::registerKeywords( Keywords& keys ){
+void UWalls::registerKeywords( Keywords& keys ){
ManyRestraintsBase::registerKeywords( keys );
- keys.add("atoms","ATOMS","the atoms that are being confined to the sphere");
- keys.add("compulsory","RADIUS","the radius of the sphere");
+ keys.add("compulsory","AT","the radius of the sphere");
keys.add("compulsory","KAPPA","the force constant for the wall. The k_i in the expression for a wall.");
keys.add("compulsory","OFFSET","0.0","the offset for the start of the wall. The o_i in the expression for a wall.");
keys.add("compulsory","EXP","2.0","the powers for the walls. The e_i in the expression for a wall.");
keys.add("compulsory","EPS","1.0","the values for s_i in the expression for a wall");
- keys.addFlag("NOPBC",false,"turn off periodic boundary conditions");
}
-Sphere::Sphere(const ActionOptions& ao):
+UWalls::UWalls(const ActionOptions& ao):
Action(ao),
ManyRestraintsBase(ao)
{
- std::vector<AtomNumber> atoms;
- parseAtomList("ATOMS",atoms);
- com_deriv.resize( atoms.size() );
-
- parse("RADIUS",at);
+ parse("AT",at);
parse("OFFSET",offset);
parse("EPS",eps);
parse("EXP",exp);
parse("KAPPA",kappa);
- parseFlag("NOPBC",nopbc);
checkRead();
-
- requestAtoms( atoms );
- createRestraints( atoms.size() );
-}
-
-void Sphere::calculate(){
- // Calculate position of the center of mass
- double mass=0; com.zero();
- for(unsigned i=0;i<getNumberOfAtoms();i++) mass+=getMass(i);
-
- for(unsigned i=0;i<getNumberOfAtoms();i++){
- com+=(getMass(i)/mass)*getPosition(i);
- com_deriv[i]=(getMass(i)/mass);
- }
-
- // Now run the full set of tasks
- runAllTasks();
}
-void Sphere::performTask(){
- Vector distance;
-
- if(!nopbc){
- distance=pbcDistance(com,getPosition( getCurrentTask() ));
- } else {
- distance=delta(com,getPosition( getCurrentTask() ));
- }
-
- double value=distance.modulo();
+void UWalls::performTask(){
+ double value=getValue();
double uscale = (value - at + offset)/eps;
if( uscale > 0. ){
- double invvalue= 1.0 / value ;
+ double invvalue= 1.0 / value;
double power = pow( uscale, exp );
- double f = invvalue * ( kappa / eps ) * exp * power / uscale;
-
- setElementValue( 0, kappa*power ); setElementValue( 1, 1.0 );
- // Add derivatives for com
- for(unsigned i=0;i<getNumberOfAtoms();++i) addAtomsDerivatives( i, -com_deriv[i]*f*distance );
-
- // Add derivatives for other atom
- addAtomsDerivatives( getCurrentTask(), f*distance );
-
- // Add derivatives for virial
- addBoxDerivatives( -f*Tensor(distance,distance) );
+ double f = ( kappa / eps ) * exp * power / uscale;
- // We need to accumulate derivatives
+ setElementValue( 0, kappa*power ); setElementValue( 1, getWeight() );
+ // Add derivatives
+ applyChainRuleForDerivatives( f );
+
return;
}
diff --git a/src/multicolvar/MultiColvarFunction.h b/src/multicolvar/MultiColvarFunction.h
index 95539270d86e596db6c78e9e83b13c6eddbc18e4..5d54d63b143e21da84ddb9d6497c073db08d8658 100644
--- a/src/multicolvar/MultiColvarFunction.h
+++ b/src/multicolvar/MultiColvarFunction.h
@@ -178,7 +178,7 @@ void MultiColvarFunction::getValueForBaseTask( const unsigned& iatom, std::vecto
inline
void MultiColvarFunction::getVectorForBaseTask( const unsigned& iatom, std::vector<double>& vec ){
- plumed_dbg_assert( vec.size()==getNumberOfQuantites()-5 && tvals.size()>1 );
+ plumed_dbg_assert( vec.size()==mybasemulticolvars[0]->getNumberOfQuantites()-5 && tvals.size()>1 );
getValueForBaseTask( iatom, tvals ); for(unsigned i=0;i<vec.size();++i) vec[i]=tvals[i+1];
}
diff --git a/src/vesselbase/BridgeVessel.cpp b/src/vesselbase/BridgeVessel.cpp
index 68007cf0679e99b96d9bf665978ca06d2cdee6fa..a84b8bf5df298c0ae7d81bb36715c5205645efe8 100644
--- a/src/vesselbase/BridgeVessel.cpp
+++ b/src/vesselbase/BridgeVessel.cpp
@@ -142,8 +142,9 @@ void BridgeVessel::completeNumericalDerivatives(){
bool BridgeVessel::applyForce( std::vector<double>& outforces ){
bool hasforce=false; outforces.assign(outforces.size(),0.0);
- unsigned nextra = myOutputAction->getNumberOfDerivatives() - getAction()->getNumberOfDerivatives();
- std::vector<double> eforces( nextra, 0.0 );
+ unsigned ndertot = myOutputAction->getNumberOfDerivatives();
+ unsigned nextra = ndertot - getAction()->getNumberOfDerivatives();
+ std::vector<double> forces( ndertot ), eforces( nextra, 0.0 );
for(unsigned i=0;i<myOutputAction->getNumberOfVessels();++i){
if( ( myOutputAction->getPntrToVessel(i) )->applyForce( forces ) ){
hasforce=true;
diff --git a/src/vesselbase/BridgeVessel.h b/src/vesselbase/BridgeVessel.h
index b5998e1fb881ad4967d4707b327fa7c771142ae2..e42d34d7826de27662d709af06994d25fa8f9bdc 100644
--- a/src/vesselbase/BridgeVessel.h
+++ b/src/vesselbase/BridgeVessel.h
@@ -39,7 +39,6 @@ it is created in a different Action however. At the moment this is used for reg
class BridgeVessel : public Vessel {
private:
- std::vector<double> forces;
unsigned inum;
std::vector<double> mynumerical_values;
ActionWithVessel* myOutputAction;
diff --git a/src/vesselbase/StoreDataVessel.cpp b/src/vesselbase/StoreDataVessel.cpp
index 42f6968fb7c50973489424e4799c37e2e9316152..488eecd35a258c70953bf6820f21a385f3a41703 100644
--- a/src/vesselbase/StoreDataVessel.cpp
+++ b/src/vesselbase/StoreDataVessel.cpp
@@ -172,7 +172,7 @@ double StoreDataVessel::chainRule( const unsigned& ival, const unsigned& ider, c
}
void StoreDataVessel::chainRule( const unsigned& ival, const std::vector<double>& df ){
- plumed_dbg_assert( getAction->derivativesAreRequired() && df.size()==vecsize );
+ plumed_dbg_assert( getAction()->derivativesAreRequired() && df.size()==vecsize );
// Clear final derivatives array
final_derivatives.assign( final_derivatives.size(), 0.0 );