From dfcb4edca7dec9d71ab6fd71851c0ba64fc7518d Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Sun, 1 Dec 2019 15:26:16 -0500 Subject: [PATCH] Fix trailing whitespace --- src/SNAP/compute_snap.cpp | 28 ++++++++++++++-------------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/src/SNAP/compute_snap.cpp b/src/SNAP/compute_snap.cpp index 1a34c8cbc5..11e8bd0d12 100644 --- a/src/SNAP/compute_snap.cpp +++ b/src/SNAP/compute_snap.cpp @@ -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