diff --git a/regtest/adjmat/rt-dfg-wcsurf/surface.xyz.reference b/regtest/adjmat/rt-dfg-wcsurf/surface.xyz.reference
index 7e094a65483ff9fb018c35cdc145df1bf2729e23..b7acc48614190017ca0ce2e914c1751ca57a73a5 100644
--- a/regtest/adjmat/rt-dfg-wcsurf/surface.xyz.reference
+++ b/regtest/adjmat/rt-dfg-wcsurf/surface.xyz.reference
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diff --git a/regtest/crystallization/rt-wcsurface/atoms.xyz.reference b/regtest/crystallization/rt-wcsurface/atoms.xyz.reference
index d6270c48ff3cc37180b7f4e74df7d08c967d8d9e..02455610732c7f5383f668d8605f8ac9b8e7802e 100644
--- a/regtest/crystallization/rt-wcsurface/atoms.xyz.reference
+++ b/regtest/crystallization/rt-wcsurface/atoms.xyz.reference
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diff --git a/regtest/crystallization/rt-wcsurface/dens.cube.reference b/regtest/crystallization/rt-wcsurface/dens.cube.reference
index 1e577c5d80248ea0215f2d73fe6f12ea07eeba06..6949260d4b0255e7ecdfae48a93bc6e087504902 100644
--- a/regtest/crystallization/rt-wcsurface/dens.cube.reference
+++ b/regtest/crystallization/rt-wcsurface/dens.cube.reference
@@ -5,983 +5,983 @@ OUTER LOOP: X, MIDDLE LOOP: Y, INNER LOOP: Z
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diff --git a/regtest/crystallization/rt-wcsurface/surface.xyz.reference b/regtest/crystallization/rt-wcsurface/surface.xyz.reference
index 2cf006387e91c0746a16dc57dc6625bf70164cd7..aca4c9316a76c132c99e36e287ecec3b92f225cb 100644
--- a/regtest/crystallization/rt-wcsurface/surface.xyz.reference
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+X 3.1199 5.1998 -7.9851
+X 4.1598 6.2323 -8.0359
+X 4.1598 5.1998 -8.0022
+X 5.1998 5.2082 -8.0359
+X 5.1998 5.1998 -8.0302
+X 6.2398 5.1998 -7.9374
+X -4.1598 6.2398 -7.1416
+X -3.0177 6.2398 -8.0359
+X -3.1199 7.2545 -8.0359
+X -3.1199 6.2398 -7.9565
+X 1.4930 6.2398 -8.0359
+X 2.0799 6.2398 -7.9758
+X 4.1536 6.2398 -8.0359
+X 3.1199 6.2398 -7.9735
+X 4.1598 6.6412 -8.0359
+X 5.6012 6.2398 -8.0359
+X 5.1998 6.6955 -8.0359
+X 6.2398 6.2398 -7.8938
+X -6.7619 -7.2797 -7.0314
+X -6.2398 -7.2321 -7.0314
+X -6.2398 -7.2797 -7.0023
+X -4.2280 -7.2797 -7.0314
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+X -5.7481 -6.2398 -7.0314
+X -5.1701 -6.2398 -7.0314
+X -5.1998 -6.2149 -7.0314
+X -5.1998 -6.2398 -7.0138
+X -6.2398 4.7730 -7.0314
+X -6.8457 5.1998 -7.0314
+X -7.2797 5.6985 -7.0314
+X -6.2346 5.1998 -7.0314
+X -6.2398 5.1998 -7.0275
+X -5.1998 5.7637 -7.0314
+X -7.2797 6.2484 -7.0314
+X -7.2797 6.2398 -7.0258
+X -6.2398 6.2398 -6.9793
+X -5.1776 6.2398 -7.0314
+X -5.1998 6.2398 -7.0170
+X 6.8853 6.2398 -7.0314
+X -7.2797 -7.2797 7.7629
+X 5.1998 -7.2797 7.6354
+X 6.2398 -7.2797 7.4859
+X 6.2398 -6.2398 7.7469
+X -7.2797 6.2398 7.7004
+X 5.1998 6.2398 7.7197
+X 6.2398 6.2398 7.4889
+X -7.2698 -7.2797 8.0359
+X -7.2797 -7.2686 8.0359
+X -6.2398 -7.2797 8.4227
+X -5.1998 -7.2797 8.4100
+X -4.1598 -7.2797 8.3993
+X -3.1199 -7.2797 8.4172
+X -2.0799 -7.2797 8.4547
+X -1.0400 -7.2797 8.5169
+X -0.0000 -7.2797 8.5593
+X 1.0400 -7.2797 8.6802
+X 4.7427 -7.2797 8.0359
+X 4.1598 -7.2797 8.5786
+X 5.1998 -6.2960 8.0359
+X -7.2797 -6.2398 8.5492
+X -6.2398 -6.2398 8.7871
+X -5.1998 -6.2398 8.6319
+X -4.1598 -6.2398 8.4584
+X -3.1199 -6.2398 8.3625
+X -2.0799 -6.2398 8.4207
+X -1.0400 -6.2398 8.6195
+X -0.0000 -6.2398 8.8720
+X 2.0799 -6.2398 8.8002
+X 3.1199 -6.2398 8.7584
+X 4.1598 -6.2398 8.6323
+X 5.6741 -6.2398 8.0359
+X 5.1998 -6.2398 8.3581
+X 6.2427 -6.2398 8.0359
+X 6.2398 -6.2372 8.0359
+X -4.1598 -5.1998 8.5556
+X -3.1199 -5.1998 8.3733
+X -2.0799 -5.1998 8.4006
+X -1.0400 -5.1998 8.6324
+X 2.0799 -5.1998 8.6782
+X 3.1199 -5.1998 8.5875
+X 4.1598 -5.1998 8.7387
+X 5.1998 -5.1998 8.7014
+X 6.2398 -5.1998 8.6904
+X -4.1598 -4.1598 8.6339
+X -3.1199 -4.1598 8.4859
+X -2.0799 -4.1598 8.4991
+X -1.0400 -4.1598 8.6729
+X 2.0799 -4.1598 8.6686
+X 3.1199 -4.1598 8.6168
+X 6.2398 -4.1598 8.7240
+X -7.2797 -3.1199 8.4482
+X -6.2398 -3.1199 8.5613
+X -5.1998 -3.1199 8.7260
+X -4.1598 -3.1199 8.7783
+X -3.1199 -3.1199 8.7136
+X -2.0799 -3.1199 8.7031
+X -1.0400 -3.1199 8.7679
+X -0.0000 -3.1199 8.8355
+X 1.0400 -3.1199 8.6978
+X 2.0799 -3.1199 8.5779
+X 3.1199 -3.1199 8.6691
+X 5.1998 -3.1199 8.6912
+X 6.2398 -3.1199 8.4912
+X -7.2797 -2.0799 8.4076
+X -6.2398 -2.0799 8.6674
+X -1.0400 -2.0799 8.8316
+X -0.0000 -2.0799 8.6079
+X 1.0400 -2.0799 8.4324
+X 2.0799 -2.0799 8.4077
+X 3.1199 -2.0799 8.5580
+X 4.1598 -2.0799 8.6484
+X 5.1998 -2.0799 8.5332
+X 6.2398 -2.0799 8.3866
+X -7.2797 -1.0400 8.4588
+X -1.0400 -1.0400 8.8206
+X -0.0000 -1.0400 8.4860
+X 1.0400 -1.0400 8.2672
+X 2.0799 -1.0400 8.2981
+X 3.1199 -1.0400 8.5043
+X 4.1598 -1.0400 8.5537
+X 5.1998 -1.0400 8.4434
+X 6.2398 -1.0400 8.3469
+X -7.2797 -0.0000 8.5259
+X -1.0400 -0.0000 8.6983
+X -0.0000 -0.0000 8.4532
+X 1.0400 -0.0000 8.2533
+X 2.0799 -0.0000 8.3104
+X 3.1199 -0.0000 8.5312
+X 4.1598 -0.0000 8.6050
+X 5.1998 -0.0000 8.5009
+X 6.2398 -0.0000 8.3994
+X -2.0799 1.0400 8.6085
+X -1.0400 1.0400 8.5454
+X -0.0000 1.0400 8.4519
+X 1.0400 1.0400 8.3109
+X 2.0799 1.0400 8.3361
+X 3.1199 1.0400 8.5305
+X 4.1598 1.0400 8.7404
+X 5.1998 1.0400 8.7478
+X 6.2398 1.0400 8.6262
+X -3.1199 2.0799 8.6650
+X -2.0799 2.0799 8.4350
+X -1.0400 2.0799 8.4374
+X -0.0000 2.0799 8.4146
+X 1.0400 2.0799 8.3386
+X 2.0799 2.0799 8.3687
+X 3.1199 2.0799 8.5270
+X 4.1598 2.0799 8.7927
+X -3.1199 3.1199 8.5277
+X -2.0799 3.1199 8.3903
+X -1.0400 3.1199 8.3894
+X -0.0000 3.1199 8.3846
+X 1.0400 3.1199 8.4037
+X 2.0799 3.1199 8.4711
+X 3.1199 3.1199 8.5753
+X 4.1598 3.1199 8.7422
+X -4.1598 4.1598 8.7282
+X -3.1199 4.1598 8.4154
+X -2.0799 4.1598 8.3446
+X -1.0400 4.1598 8.3432
+X -0.0000 4.1598 8.3784
+X 1.0400 4.1598 8.4781
+X 2.0799 4.1598 8.5493
+X 3.1199 4.1598 8.6176
+X 4.1598 4.1598 8.7137
+X 5.1998 4.1598 8.6733
+X 6.2398 4.1598 8.6787
+X -7.2797 5.7043 8.0359
+X -7.2797 5.1998 8.4273
+X -6.2398 5.1998 8.6900
+X -5.1998 5.1998 8.6619
+X -4.1598 5.1998 8.4850
+X -3.1199 5.1998 8.3578
+X -2.0799 5.1998 8.3295
+X -1.0400 5.1998 8.3265
+X -0.0000 5.1998 8.3771
+X 1.0400 5.1998 8.4952
+X 2.0799 5.1998 8.5936
+X 3.1199 5.1998 8.7031
+X 4.1598 5.1998 8.6841
+X 5.1998 5.7567 8.0359
+X 5.1998 5.1998 8.4225
+X 6.2398 5.4689 8.0359
+X 6.2398 5.1998 8.2344
+X -7.2350 6.2398 8.0359
+X -6.2398 6.2398 8.3952
+X -5.1998 6.2398 8.4057
+X -4.1598 6.2398 8.3834
+X -3.1199 6.2398 8.3837
+X -2.0799 6.2398 8.3887
+X -1.0400 6.2398 8.3851
+X -0.0000 6.2398 8.4104
+X 1.0400 6.2398 8.5376
+X 2.0799 6.2398 8.7393
+X 4.8346 6.2398 8.0359
+X 4.1598 6.2398 8.6136
+X 2.0604 -7.2797 9.0404
+X 1.0400 -6.2472 9.0404
+X 2.0799 -6.7641 9.0404
+X 2.0799 -7.2797 9.1727
+X 3.5791 -7.2797 9.0404
+X 3.1199 -6.7575 9.0404
+X 3.1199 -7.2797 9.2296
+X -7.2797 -6.1360 9.0404
+X -6.2398 -6.2354 9.0404
+X -5.1998 -5.3024 9.0404
+X 0.0032 -6.2398 9.0404
+X -0.0000 -6.2367 9.0404
+X 1.5193 -6.2398 9.0404
+X 1.0400 -6.2398 9.1549
+X -7.2797 -5.1998 9.4141
+X -6.2398 -5.1998 9.4399
+X -4.7993 -5.1998 9.0404
+X -5.1998 -5.1998 9.2925
+X -0.8946 -5.1998 9.0404
+X -0.0000 -5.1998 9.2880
+X 1.5360 -5.1998 9.0404
+X 1.0400 -5.1998 9.2842
+X 4.1598 -5.1949 9.0404
+X 5.1998 -5.1926 9.0404
+X 6.2545 -5.1998 9.0404
+X -7.2797 -3.8815 9.0404
+X -7.2797 -4.1598 9.2226
+X -6.2398 -3.8013 9.0404
+X -6.2398 -4.1598 9.2722
+X -4.7856 -4.1598 9.0404
+X -5.1998 -3.7303 9.0404
+X -5.1998 -4.1598 9.2049
+X -0.1219 -4.1598 9.0404
+X -0.0000 -3.5765 9.0404
+X -0.0000 -4.1598 9.2860
+X 1.5562 -4.1598 9.0404
+X 1.0400 -3.6104 9.0404
+X 1.0400 -4.1598 9.3051
+X 4.1145 -4.1598 9.0404
+X 4.1598 -4.1598 9.2903
+X 5.6995 -4.1598 9.0404
+X 5.1998 -3.6642 9.0404
+X 5.1998 -4.1598 9.2823
+X 7.2761 -4.1598 9.0404
+X -5.1998 -3.0578 9.0404
+X -4.1598 -3.0807 9.0404
+X -3.1199 -3.0253 9.0404
+X -2.0799 -2.1431 9.0404
+X 3.1580 -3.1199 9.0404
+X 4.6712 -3.1199 9.0404
+X 4.1598 -2.6481 9.0404
+X 4.1598 -3.1199 9.2698
+X -6.1948 -2.0799 9.0404
+X -6.2398 -2.0332 9.0404
+X -5.1998 -2.0799 9.3504
+X -4.1598 -2.0799 9.3483
+X -3.1199 -2.0799 9.2919
+X -1.5400 -2.0799 9.0404
+X -2.0799 -2.0799 9.2083
+X -6.3599 -1.0400 9.0404
+X -6.2398 -1.0400 9.3873
+X -5.1998 -1.0400 9.5441
+X -4.1598 -1.0400 9.4693
+X -3.1199 -1.0400 9.3719
+X -1.4676 -1.0400 9.0404
+X -2.0799 -1.0400 9.2961
+X -7.1033 -0.0000 9.0404
+X -7.2797 1.0311 9.0404
+X -6.2398 -0.0000 9.4754
+X -5.1998 -0.0000 9.7493
+X -4.1598 -0.0000 9.5940
+X -3.1199 -0.0000 9.3830
+X -1.5878 -0.0000 9.0404
+X -2.0799 0.4378 9.0404
+X -2.0799 -0.0000 9.2439
+X -7.2797 1.0400 9.2286
+X -6.2398 1.0400 9.6278
+X -4.1598 1.0400 9.6998
+X -2.7314 1.0400 9.0404
+X -3.1199 1.5180 9.0404
+X -3.1199 1.0400 9.2885
+X 5.1998 1.0937 9.0404
+X 7.2707 1.0400 9.0404
+X 6.2398 1.9781 9.0404
+X -7.2797 2.0799 9.4278
+X -6.2398 2.0799 9.7269
+X -3.5441 2.0799 9.0404
+X -4.1598 2.0799 9.6163
+X 4.1931 2.0799 9.0404
+X 5.1998 2.0799 9.2245
+X 6.2398 2.0799 9.2586
+X -7.2797 3.1199 9.4610
+X -6.2398 3.1199 9.6930
+X -5.1998 3.1199 9.7658
+X -3.7218 3.1199 9.0404
+X -4.1598 3.6942 9.0404
+X -4.1598 3.1199 9.4311
+X 5.1880 3.1199 9.0404
+X 5.1998 3.5564 9.0404
+X 5.1998 3.1199 9.1686
+X 6.2398 3.6508 9.0404
+X 6.2398 3.1199 9.2778
+X -7.2797 4.5461 9.0404
+X -7.2797 4.1598 9.3285
+X -6.2398 4.8038 9.0404
+X -6.2398 4.1598 9.5368
+X -4.5789 4.1598 9.0404
+X -5.1998 4.7285 9.0404
+X -5.1998 4.1598 9.4827
+X 6.3401 4.1598 9.0404
+X 3.1199 6.2250 9.0404
+X 3.1039 6.2398 9.0404
+X 2.0799 7.2579 9.0404
+X 3.5776 6.2398 9.0404
+X 3.1199 6.2398 9.1702
+X -5.1998 0.0460 10.0449
+X -6.1540 1.0400 10.0449
+X -4.6254 1.0400 10.0449
+X -5.1998 1.0400 10.3183
+X -6.1880 2.0799 10.0449
+X -4.6772 2.0799 10.0449
+X -5.1998 2.6320 10.0449
+X -5.1998 2.0799 10.2994
diff --git a/src/gridtools/GridVessel.cpp b/src/gridtools/GridVessel.cpp
index ec41108307a559f35cb2fd11139351ebc705f738..d90fe8650c5605d3fd0b8ecda553a052fad0d557 100644
--- a/src/gridtools/GridVessel.cpp
+++ b/src/gridtools/GridVessel.cpp
@@ -39,7 +39,8 @@ Vessel(da),
noderiv(false),
wascleared(true),
bounds_set(false),
-cube_units(1.0)
+cube_units(1.0),
+naccumulate_grids(1)
{
std::vector<std::string> compnames; parseVector("COMPONENTS",compnames);
std::vector<std::string> coordnames; parseVector("COORDINATES",coordnames);
@@ -120,7 +121,7 @@ std::string GridVessel::description(){
void GridVessel::resize(){
plumed_massert( nper>0, "Number of datapoints at each grid point has not been set");
- resizeBuffer( npoints*nper );
+ resizeBuffer( naccumulate_grids*npoints*nper );
if( data.size()!=npoints*nper ){
data.resize( npoints*nper, 0 );
active.resize( npoints, true );
diff --git a/src/gridtools/GridVessel.h b/src/gridtools/GridVessel.h
index 3732a0dffe62fc16a7b684ae35680b4527e80306..e3e3fc82a2e8ad3c0ffd6c9c2d45b0b396c04716 100644
--- a/src/gridtools/GridVessel.h
+++ b/src/gridtools/GridVessel.h
@@ -58,6 +58,8 @@ protected:
/// The number of pieces of information we are storing for each
/// point in the grid
unsigned nper;
+/// Number of grids we are accumulating
+ unsigned naccumulate_grids;
/// Is this direction periodic
std::vector<bool> pbc;
/// The minimum and maximum in the grid stored as strings
diff --git a/src/gridtools/HistogramOnGrid.cpp b/src/gridtools/HistogramOnGrid.cpp
index a973ef906e92dfd2895d5edcef69a0fa667c9180..b555381366eed26322e7660686ce88a2024a0d17 100644
--- a/src/gridtools/HistogramOnGrid.cpp
+++ b/src/gridtools/HistogramOnGrid.cpp
@@ -29,6 +29,7 @@ void HistogramOnGrid::registerKeywords( Keywords& keys ){
GridVessel::registerKeywords( keys );
keys.add("compulsory","KERNEL","the type of kernel to use");
keys.add("compulsory","BANDWIDTH","the bandwidths");
+ keys.addFlag("AVERAGE",false,"are we computed a weighted average over the grid");
keys.addFlag("STORE_NORMED",false,"are we to store the data normalised");
}
@@ -39,6 +40,9 @@ store_normed(false),
bandwidths(dimension),
discrete(false)
{
+ naccumulate_grids=2;
+ parseFlag("AVERAGE",average);
+
parseFlag("STORE_NORMED",store_normed); parse("KERNEL",kerneltype);
if( kerneltype=="discrete" || kerneltype=="DISCRETE" ){
discrete=true; setNoDerivatives();
@@ -69,9 +73,11 @@ bool HistogramOnGrid::calculate( const unsigned& current, MultiValue& myvals, st
if( discrete ){
for(unsigned i=0;i<dimension;++i) point[i] += 0.5*dx[i];
- buffer[bufstart + nper*getIndex( point )] += weight;
+ unsigned ipoint = getIndex( point );
+ buffer[bufstart + nper*ipoint] += weight;
+ buffer[bufstart+nper*(nper+ipoint)] += 1.0;
} else {
- KernelFunctions kernel( point, bandwidths, kerneltype, false, weight, true );
+ KernelFunctions kernel( point, bandwidths, kerneltype, false, 1.0, true );
unsigned num_neigh; std::vector<unsigned> neighbors;
getNeighbors( kernel.getCenter(), nneigh, num_neigh, neighbors );
@@ -82,6 +88,7 @@ bool HistogramOnGrid::calculate( const unsigned& current, MultiValue& myvals, st
else vv[i]->setNotPeriodic();
}
+ unsigned ntot=nper*getNumberOfPoints();
double newval; std::vector<double> der( dimension );
for(unsigned i=0;i<num_neigh;++i){
unsigned ineigh=neighbors[i];
@@ -89,17 +96,29 @@ bool HistogramOnGrid::calculate( const unsigned& current, MultiValue& myvals, st
getGridPointCoordinates( ineigh, xx );
for(unsigned j=0;j<dimension;++j) vv[j]->set(xx[j]);
newval = kernel.evaluate( vv, der, true );
- buffer[bufstart+nper*ineigh ] += newval;
- for(unsigned j=0;j<dimension;++j) buffer[bufstart+nper*ineigh + 1 + j] += der[j];
+ buffer[bufstart+nper*ineigh] += weight*newval;
+ for(unsigned j=0;j<dimension;++j) buffer[bufstart+nper*ineigh + 1 + j] += weight*der[j];
+ buffer[bufstart+ntot+nper*ineigh] += newval;
+ for(unsigned j=0;j<dimension;++j) buffer[bufstart+ntot+nper*ineigh + 1 + j] += newval;
}
-
for(unsigned i=0;i<dimension;++i) delete vv[i];
}
return true;
}
void HistogramOnGrid::finish( const std::vector<double>& buffer ){
- for(unsigned i=0;i<data.size();++i) data[i]+=buffer[bufstart + i];
+ if( average ){
+ unsigned ntot=nper*getNumberOfPoints();
+ for(unsigned i=0;i<getNumberOfPoints();++i){
+ data[i*nper] = buffer[bufstart+nper*i] / buffer[bufstart+ntot+nper*i];
+ for(unsigned j=0;j<dimension;++j){
+ data[i*nper + 1 + j] += buffer[bufstart+nper*i+1+j] / buffer[bufstart+ntot+nper*i] -
+ buffer[bufstart+nper*i]*buffer[bufstart+ntot+nper*i+1+j] / (buffer[bufstart+ntot+nper*i]*buffer[bufstart+ntot+nper*i]);
+ }
+ }
+ } else {
+ for(unsigned i=0;i<data.size();++i) data[i]+=buffer[bufstart + i];
+ }
}
void HistogramOnGrid::clear(){
diff --git a/src/gridtools/HistogramOnGrid.h b/src/gridtools/HistogramOnGrid.h
index 55438778dafafba980879bbfc5eceb5a3dcc606b..bb720935752f166a2452ad10ff0a23acce049901 100644
--- a/src/gridtools/HistogramOnGrid.h
+++ b/src/gridtools/HistogramOnGrid.h
@@ -30,6 +30,7 @@ namespace gridtools {
class HistogramOnGrid : public GridVessel {
private:
double norm;
+ bool average;
bool store_normed;
std::string kerneltype;
std::vector<double> bandwidths;
diff --git a/src/multicolvar/DumpMultiColvar.cpp b/src/multicolvar/DumpMultiColvar.cpp
index 2e4b8176cecb8d737c9f9db8ac2a355b3cdae4c1..815ee4c4b51d195353cb1dd61c1289a167aee7ec 100644
--- a/src/multicolvar/DumpMultiColvar.cpp
+++ b/src/multicolvar/DumpMultiColvar.cpp
@@ -165,7 +165,7 @@ void DumpMultiColvar::update(){
if( !mycolv->taskIsCurrentlyActive(i) ) continue;
Vector apos = mycolv->getCentralAtomPos( mycolv->getTaskCode(i) );
- if( getNumberOfAtoms()>0 ) apos=pbcDistance( apos, getPosition(0) );
+ if( getNumberOfAtoms()>0 ) apos=pbcDistance( getPosition(0), apos );
of.printf(("%s "+fmt_xyz+" "+fmt_xyz+" "+fmt_xyz).c_str(),name,lenunit*apos[0],lenunit*apos[1],lenunit*apos[2]);
stash->retrieveValue( i, true, cvals );
if( mycolv->weightWithDerivatives() ){
diff --git a/src/multicolvar/MultiColvarDensity.cpp b/src/multicolvar/MultiColvarDensity.cpp
index d6e9de144f51af965d5d6c1b670a740da8c3986c..c04cd32cdc5dca0b66489dcbf4920e1b96de2495 100644
--- a/src/multicolvar/MultiColvarDensity.cpp
+++ b/src/multicolvar/MultiColvarDensity.cpp
@@ -217,6 +217,7 @@ MultiColvarDensity::MultiColvarDensity(const ActionOptions&ao):
}
bool nomemory; parseFlag("NOMEMORY",nomemory);
if( nomemory ) vstring += " NOMEMORY";
+ if( !mycolv->isDensity() ) vstring += " AVERAGE";
// Create a task list
for(unsigned i=0;i<mycolv->getFullNumberOfTasks();++i) addTaskToList(i);
vesselbase::VesselOptions da("mygrid","",-1,vstring,this);
@@ -274,7 +275,7 @@ void MultiColvarDensity::update(){
void MultiColvarDensity::performTask( const unsigned& tindex, const unsigned& current, MultiValue& myvals ) const {
std::vector<double> cvals( mycolv->getNumberOfQuantities() ); stash->retrieveValue( current, false, cvals );
- Vector fpos, apos = pbcDistance( mycolv->getCentralAtomPos( mycolv->getTaskCode(current) ), origin );
+ Vector fpos, apos = pbcDistance( origin, mycolv->getCentralAtomPos( mycolv->getTaskCode(current) ) );
if( fractional ){ fpos = getPbc().realToScaled( apos ); } else { fpos=apos; }
myvals.setValue( 0, cvals[0] );