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replace tabs and remove trailing whitespace in lib folder with updated script

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This commit is contained in:
Axel Kohlmeyer
2021-08-22 20:45:24 -04:00
parent 30821b37e5
commit 92b5b159e5
311 changed files with 9176 additions and 9176 deletions
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30
lib/atc/AtomToMoleculeTransfer.cpp
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@ -1,4 +1,4 @@
// ATC headers
// ATC headers
#include "AtomToMoleculeTransfer.h"
#include "ATC_Method.h"
@ -19,15 +19,15 @@ namespace ATC {
{
atomPositions_->register_dependence(this);
}
//--------------------------------------------------------
// Destructor
// Destructor
//--------------------------------------------------------
SmallMoleculeCentroid::~SmallMoleculeCentroid()
{
atomPositions_->remove_dependence(this);
}
//--------------------------------------------------------
// Quantity
//--------------------------------------------------------
@ -42,7 +42,7 @@ namespace ATC {
for (int i = 0; i < nLocalMol; i++) {
const set<int> & atomsLocalMolArray = smallMoleculeSet_->atoms_by_local_molecule(i);
set<int>::const_iterator atomsLocalMolID;
double totalSourceMol = 0.0; // for total source
double totalSourceMol = 0.0; // for total source
for (atomsLocalMolID = atomsLocalMolArray.begin(); atomsLocalMolID != atomsLocalMolArray.end(); atomsLocalMolID++) {
totalSourceMol += sourceMatrix(*atomsLocalMolID,0);
} // compute total source
@ -62,11 +62,11 @@ namespace ATC {
}
}
}
//--------------------------------------------------------
//--------------------------------------------------------
// Class SmallMoleculeDipoleMoment
//--------------------------------------------------------
//--------------------------------------------------------
//--------------------------------------------------------
//--------------------------------------------------------
@ -100,8 +100,8 @@ namespace ATC {
quantity_.reset(nLocalMol,nsd);
double dx[3];
//call the SmallMoleculeCentroid here to find Centroid ....
const DENS_MAT & centroidMolMatrix(centroid_->quantity());
//call the SmallMoleculeCentroid here to find Centroid ....
const DENS_MAT & centroidMolMatrix(centroid_->quantity());
for (int i = 0; i < nLocalMol; i++) {
const set<int> & atomsLocalMolArray = smallMoleculeSet_->atoms_by_local_molecule(i);
set<int>::const_iterator atomsLocalMolID;;
@ -111,15 +111,15 @@ namespace ATC {
}
lammps->minimum_image(dx[0], dx[1], dx[2]);
for(int j = 0; j < nsd; j++) {
quantity_(i,j) += sourceMatrix(*atomsLocalMolID,0) * dx[j];
}
quantity_(i,j) += sourceMatrix(*atomsLocalMolID,0) * dx[j];
}
}
}
}
//--------------------------------------------------------
// Class SmallMoleculeQuadrupoleMoment
//--------------------------------------------------------
//--------------------------------------------------------
//--------------------------------------------------------
//--------------------------------------------------------
@ -202,9 +202,9 @@ namespace ATC {
// reallocate memory only if sizing has changed
const SPAR_MAT & shapeFunctionMatrix(shapeFunction_->quantity());
quantity_.resize(shapeFunctionMatrix.nCols(),sourceMatrix.nCols());
local_restriction(sourceMatrix,shapeFunctionMatrix);
// communicate for total restriction
int count = quantity_.nRows()*quantity_.nCols();
lammpsInterface_->allsum(_workspace_.ptr(),quantity_.ptr(),count);
@ -222,4 +222,4 @@ namespace ATC {
_workspace_.reset(quantity_.nRows(),quantity_.nCols());
}
} // end namespace
} // end namespace