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Fix trailing whitespace

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This commit is contained in:
Richard Berger
2019-12-01 15:26:16 -05:00
parent 73a4c58ba1
commit dfcb4edca7
1 changed files with 14 additions and 14 deletions
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28
src/SNAP/compute_snap.cpp
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@ -19,8 +19,8 @@
-DONE: size_array_rows = 1 + total number of atoms + 6
-DONE: size_peratom = (3+6)*nperdim*ntypes
INCOMPLETE: Mappy from local to global
INCOMPLETE: modify->find_compute()
DONE: eliminate local peratom array for viral, replace with fdotr
INCOMPLETE: modify->find_compute()
DONE: eliminate local peratom array for viral, replace with fdotr
*/
#include "compute_snap.h"
@ -191,7 +191,7 @@ void ComputeSnap::init()
"snap:snapall");
array = snapall;
// INCOMPLETE: modify->find_compute()
// INCOMPLETE: modify->find_compute()
// was called 223960 times by snappy Ta example
// that is over 600 times per config?
// how is this possible???
@ -397,7 +397,7 @@ void ComputeSnap::compute_array()
}
// Accumulate Bi
// linear contributions
for (int icoeff = 0; icoeff < ncoeff; icoeff++)
@ -458,24 +458,24 @@ void ComputeSnap::compute_array()
int irow = 0;
double reference_energy = c_pe->compute_scalar();
snapall[irow++][lastcol] = reference_energy;
snapall[irow++][lastcol] = reference_energy;
// assign virial stress to last column
// switch to Voigt notation
c_virial->compute_vector();
irow += 3*natoms;
snapall[irow++][lastcol] = c_virial->vector[0];
snapall[irow++][lastcol] = c_virial->vector[1];
snapall[irow++][lastcol] = c_virial->vector[2];
snapall[irow++][lastcol] = c_virial->vector[5];
snapall[irow++][lastcol] = c_virial->vector[4];
snapall[irow++][lastcol] = c_virial->vector[3];
snapall[irow++][lastcol] = c_virial->vector[0];
snapall[irow++][lastcol] = c_virial->vector[1];
snapall[irow++][lastcol] = c_virial->vector[2];
snapall[irow++][lastcol] = c_virial->vector[5];
snapall[irow++][lastcol] = c_virial->vector[4];
snapall[irow++][lastcol] = c_virial->vector[3];
}
/* ----------------------------------------------------------------------
compute global virial contributions via summing r_i.dB^j/dr_i over
compute global virial contributions via summing r_i.dB^j/dr_i over
own & ghost atoms
------------------------------------------------------------------------- */
@ -515,9 +515,9 @@ void ComputeSnap::dbdotr_compute()
double ComputeSnap::memory_usage()
{
double bytes = size_array_rows*size_array_cols *
double bytes = size_array_rows*size_array_cols *
sizeof(double); // snap
bytes += size_array_rows*size_array_cols *
bytes += size_array_rows*size_array_cols *
sizeof(double); // snapall
bytes += nmax*size_peratom * sizeof(double); // snap_peratom
bytes += snaptr->memory_usage(); // SNA object