Merge pull request #1374 from akohlmey/collected-small-fixes

Collected small changes for the next patch release
This commit is contained in:
Axel Kohlmeyer 2019-03-25 13:15:45 -04:00 committed by GitHub
commit 2f20581b29
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GPG Key ID: 4AEE18F83AFDEB23
26 changed files with 291 additions and 254 deletions

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@ -613,8 +613,9 @@ if(PKG_USER-PLUMED)
endif()
if(PKG_USER-MOLFILE)
set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers")
add_library(molfile INTERFACE)
target_include_directories(molfile INTERFACE ${LAMMPS_LIB_SOURCE_DIR}/molfile)
target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS})
target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
list(APPEND LAMMPS_LINK_LIBS molfile)
endif()
@ -626,7 +627,6 @@ if(PKG_USER-NETCDF)
add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
endif()
if(PKG_USER-SMD)
option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" OFF)
if(DOWNLOAD_EIGEN3)

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@ -895,7 +895,17 @@ USER-MOLFILE package :h4,link(user-molfile)
[CMake build]:
No additional settings are needed besides "-D PKG_USER-MOLFILE=yes".
-D MOLFILE_INCLUDE_DIRS=path # (optional) path where VMD molfile plugin headers are installed
-D PKG_USER-MOLFILE=yes :pre
Using "-D PKG_USER-MOLFILE=yes" enables the package, and setting
"-D MOLFILE_INCLUDE DIRS" allows to provide a custom location for
the molfile plugin header files. These should match the ABI of the
plugin files used, and thus one typically sets them to include
folder of the local VMD installation in use. LAMMPS ships with a
couple of default header files that correspond to a popular VMD
version, usually the latest release.
[Traditional make]:
@ -904,7 +914,11 @@ loading library libdl.a that is typically present on all systems. It
is required for LAMMPS to link with this package. If the setting is
not valid for your system, you will need to edit the Makefile.lammps
file. See lib/molfile/README and lib/molfile/Makefile.lammps for
details.
details. It is also possible to configure a different folder with
the VMD molfile plugin header files. LAMMPS ships with a couple of
default headers, but these are not compatible with all VMD versions,
so it is often best to change this setting to the location of the
same include files of the local VMD installation in use.
:line

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@ -237,7 +237,7 @@ int DeviceT::set_ocl_params(char *ocl_vendor) {
" -DBLOCK_CELL_ID="+params[11]+
" -DMAX_BIO_SHARED_TYPES="+params[12];
}
_ocl_compile_string="-cl-fast-relaxed-math -cl-mad-enable "+std::string(OCL_INT_TYPE)+" "+
_ocl_compile_string="-cl-std=CL1.2 -cl-fast-relaxed-math -cl-mad-enable "+std::string(OCL_INT_TYPE)+" "+
std::string(OCL_PRECISION_COMPILE)+" "+_ocl_vendor_string;
#endif
return 0;

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@ -38,20 +38,20 @@ PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)
PairLJClass2::~PairLJClass2()
{
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (copymode) return;
memory->destroy(cut);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
}

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@ -39,23 +39,23 @@ PairLJClass2CoulCut::PairLJClass2CoulCut(LAMMPS *lmp) : Pair(lmp)
PairLJClass2CoulCut::~PairLJClass2CoulCut()
{
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (copymode) return;
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(cut_coul);
memory->destroy(cut_coulsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(cut_coul);
memory->destroy(cut_coulsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
}

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@ -50,21 +50,21 @@ PairLJClass2CoulLong::PairLJClass2CoulLong(LAMMPS *lmp) : Pair(lmp)
PairLJClass2CoulLong::~PairLJClass2CoulLong()
{
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (copymode) return;
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
if (ftable) free_tables();
}

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@ -50,23 +50,23 @@ PairBuckCoulLong::PairBuckCoulLong(LAMMPS *lmp) : Pair(lmp)
PairBuckCoulLong::~PairBuckCoulLong()
{
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (copymode) return;
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(a);
memory->destroy(rho);
memory->destroy(c);
memory->destroy(rhoinv);
memory->destroy(buck1);
memory->destroy(buck2);
memory->destroy(offset);
}
if (ftable) free_tables();
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(a);
memory->destroy(rho);
memory->destroy(c);
memory->destroy(rhoinv);
memory->destroy(buck1);
memory->destroy(buck2);
memory->destroy(offset);
}
if (ftable) free_tables();
}
/* ---------------------------------------------------------------------- */

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@ -55,15 +55,15 @@ PairCoulLong::PairCoulLong(LAMMPS *lmp) : Pair(lmp)
PairCoulLong::~PairCoulLong()
{
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (copymode) return;
memory->destroy(scale);
}
if (ftable) free_tables();
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(scale);
}
if (ftable) free_tables();
}
/* ---------------------------------------------------------------------- */

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@ -59,27 +59,27 @@ PairLJCharmmCoulLong::PairLJCharmmCoulLong(LAMMPS *lmp) : Pair(lmp)
PairLJCharmmCoulLong::~PairLJCharmmCoulLong()
{
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (copymode) return;
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(eps14);
memory->destroy(sigma14);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(lj14_1);
memory->destroy(lj14_2);
memory->destroy(lj14_3);
memory->destroy(lj14_4);
memory->destroy(offset);
}
if (ftable) free_tables();
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(eps14);
memory->destroy(sigma14);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(lj14_1);
memory->destroy(lj14_2);
memory->destroy(lj14_3);
memory->destroy(lj14_4);
memory->destroy(offset);
}
if (ftable) free_tables();
}
/* ---------------------------------------------------------------------- */

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@ -77,27 +77,6 @@ PairLJCharmmfswCoulLong::PairLJCharmmfswCoulLong(LAMMPS *lmp) : Pair(lmp)
PairLJCharmmfswCoulLong::~PairLJCharmmfswCoulLong()
{
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(eps14);
memory->destroy(sigma14);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(lj14_1);
memory->destroy(lj14_2);
memory->destroy(lj14_3);
memory->destroy(lj14_4);
}
if (ftable) free_tables();
}
// switch qqr2e back from CHARMM value to LAMMPS value
if (update && strcmp(update->unit_style,"real") == 0) {
@ -106,6 +85,27 @@ PairLJCharmmfswCoulLong::~PairLJCharmmfswCoulLong()
" conversion constant");
force->qqr2e = force->qqr2e_lammps_real;
}
if (copymode) return;
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(eps14);
memory->destroy(sigma14);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(lj14_1);
memory->destroy(lj14_2);
memory->destroy(lj14_3);
memory->destroy(lj14_4);
}
if (ftable) free_tables();
}
/* ---------------------------------------------------------------------- */

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@ -43,8 +43,9 @@ PairLJCharmmCoulCharmm::PairLJCharmmCoulCharmm(LAMMPS *lmp) : Pair(lmp)
PairLJCharmmCoulCharmm::~PairLJCharmmCoulCharmm()
{
if (!copymode) {
if (allocated) {
if (copymode) return;
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
@ -60,7 +61,6 @@ PairLJCharmmCoulCharmm::~PairLJCharmmCoulCharmm()
memory->destroy(lj14_2);
memory->destroy(lj14_3);
memory->destroy(lj14_4);
}
}
}

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@ -62,26 +62,6 @@ PairLJCharmmfswCoulCharmmfsh::PairLJCharmmfswCoulCharmmfsh(LAMMPS *lmp) :
PairLJCharmmfswCoulCharmmfsh::~PairLJCharmmfswCoulCharmmfsh()
{
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(eps14);
memory->destroy(sigma14);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(lj14_1);
memory->destroy(lj14_2);
memory->destroy(lj14_3);
memory->destroy(lj14_4);
}
}
// switch qqr2e back from CHARMM value to LAMMPS value
if (update && strcmp(update->unit_style,"real") == 0) {
@ -90,6 +70,26 @@ PairLJCharmmfswCoulCharmmfsh::~PairLJCharmmfswCoulCharmmfsh()
" conversion constant");
force->qqr2e = force->qqr2e_lammps_real;
}
if (copymode) return;
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(eps14);
memory->destroy(sigma14);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(lj14_1);
memory->destroy(lj14_2);
memory->destroy(lj14_3);
memory->destroy(lj14_4);
}
}
/* ---------------------------------------------------------------------- */

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@ -39,24 +39,24 @@ PairLJClass2CoulCutSoft::PairLJClass2CoulCutSoft(LAMMPS *lmp) : Pair(lmp)
PairLJClass2CoulCutSoft::~PairLJClass2CoulCutSoft()
{
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (copymode) return;
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(cut_coul);
memory->destroy(cut_coulsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lambda);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(cut_coul);
memory->destroy(cut_coulsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lambda);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
}

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@ -49,22 +49,22 @@ PairLJClass2CoulLongSoft::PairLJClass2CoulLongSoft(LAMMPS *lmp) : Pair(lmp)
PairLJClass2CoulLongSoft::~PairLJClass2CoulLongSoft()
{
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (copymode) return;
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lambda);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lambda);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
}

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@ -32,28 +32,26 @@ using namespace MathConst;
PairLJClass2Soft::PairLJClass2Soft(LAMMPS *lmp) : Pair(lmp)
{
writedata = 1;
allocated = 0;
}
/* ---------------------------------------------------------------------- */
PairLJClass2Soft::~PairLJClass2Soft()
{
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (copymode) return;
memory->destroy(cut);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lambda);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(offset);
allocated=0;
}
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lambda);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(offset);
}
}

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@ -48,29 +48,29 @@ PairBuck6dCoulGaussDSF::PairBuck6dCoulGaussDSF(LAMMPS *lmp) : Pair(lmp)
PairBuck6dCoulGaussDSF::~PairBuck6dCoulGaussDSF()
{
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (copymode) return;
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(alpha_ij);
memory->destroy(f_shift_ij);
memory->destroy(e_shift_ij);
memory->destroy(buck6d1);
memory->destroy(buck6d2);
memory->destroy(buck6d3);
memory->destroy(buck6d4);
memory->destroy(c0);
memory->destroy(c1);
memory->destroy(c2);
memory->destroy(c3);
memory->destroy(c4);
memory->destroy(c5);
memory->destroy(rsmooth_sq);
memory->destroy(offset);
}
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(alpha_ij);
memory->destroy(f_shift_ij);
memory->destroy(e_shift_ij);
memory->destroy(buck6d1);
memory->destroy(buck6d2);
memory->destroy(buck6d3);
memory->destroy(buck6d4);
memory->destroy(c0);
memory->destroy(c1);
memory->destroy(c2);
memory->destroy(c3);
memory->destroy(c4);
memory->destroy(c5);
memory->destroy(rsmooth_sq);
memory->destroy(offset);
}
}

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@ -51,27 +51,27 @@ PairBuck6dCoulGaussLong::PairBuck6dCoulGaussLong(LAMMPS *lmp) : Pair(lmp)
PairBuck6dCoulGaussLong::~PairBuck6dCoulGaussLong()
{
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (copymode) return;
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(alpha_ij);
memory->destroy(buck6d1);
memory->destroy(buck6d2);
memory->destroy(buck6d3);
memory->destroy(buck6d4);
memory->destroy(c0);
memory->destroy(c1);
memory->destroy(c2);
memory->destroy(c3);
memory->destroy(c4);
memory->destroy(c5);
memory->destroy(rsmooth_sq);
memory->destroy(offset);
}
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(alpha_ij);
memory->destroy(buck6d1);
memory->destroy(buck6d2);
memory->destroy(buck6d3);
memory->destroy(buck6d4);
memory->destroy(c0);
memory->destroy(c1);
memory->destroy(c2);
memory->destroy(c3);
memory->destroy(c4);
memory->destroy(c5);
memory->destroy(rsmooth_sq);
memory->destroy(offset);
}
}

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@ -2,9 +2,11 @@ This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
potential for the description of ionocovalent bonds in oxides.
Authors: Nicolas Salles, Emile Maras, Olivier Politano, Robert Tetot
at LAAS-CNRS in France.
at ICB, Universite de Bourgogne and ICMMO, Universite Paris-Sud.
Contact emails: lammps@u-bourgogne.fr, nsalles@laas.fr
Contact emails: lammps@u-bourgogne.fr, nsalles33@gmail.com
This package is occasionally maintained.
See the doc page for the pair_style smtbq command to get started.

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@ -423,7 +423,12 @@ void Dump::write()
atom->x = xpbc;
atom->v = vpbc;
atom->image = imagepbc;
// for triclinic, PBC is applied in lamda coordinates
if (domain->triclinic) domain->x2lamda(nlocal);
domain->pbc();
if (domain->triclinic) domain->lamda2x(nlocal);
}
// pack my data into buf

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@ -72,6 +72,9 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
single_extra = 0;
svector = NULL;
setflag = NULL;
cutsq = NULL;
ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0;
reinitflag = 1;

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@ -42,7 +42,9 @@ PairBuckCoulCut::PairBuckCoulCut(LAMMPS *lmp) : Pair(lmp)
PairBuckCoulCut::~PairBuckCoulCut()
{
if (!copymode) {
if (copymode) return;
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);

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@ -46,7 +46,7 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
PairHybrid::~PairHybrid()
{
if (nstyles) {
if (nstyles > 0) {
for (int m = 0; m < nstyles; m++) {
delete styles[m];
delete [] keywords[m];
@ -242,11 +242,18 @@ void PairHybrid::settings(int narg, char **arg)
// delete old lists, since cannot just change settings
if (nstyles) {
for (int m = 0; m < nstyles; m++) delete styles[m];
delete [] styles;
for (int m = 0; m < nstyles; m++) delete [] keywords[m];
delete [] keywords;
if (nstyles > 0) {
for (int m = 0; m < nstyles; m++) {
delete styles[m];
delete [] keywords[m];
if (special_lj[m]) delete [] special_lj[m];
if (special_coul[m]) delete [] special_coul[m];
}
delete[] styles;
delete[] keywords;
delete[] multiple;
delete[] special_lj;
delete[] special_coul;
}
if (allocated) {
@ -669,6 +676,12 @@ void PairHybrid::read_restart(FILE *fp)
// allocate list of sub-styles
delete[] styles;
delete[] keywords;
delete[] multiple;
delete[] special_lj;
delete[] special_coul;
styles = new Pair*[nstyles];
keywords = new char*[nstyles];
multiple = new int[nstyles];

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@ -52,21 +52,21 @@ PairLJCutCoulDSF::PairLJCutCoulDSF(LAMMPS *lmp) : Pair(lmp)
PairLJCutCoulDSF::~PairLJCutCoulDSF()
{
if (!copymode) {
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
if (copymode) return;
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy(cut_lj);
memory->destroy(cut_ljsq);
memory->destroy(epsilon);
memory->destroy(sigma);
memory->destroy(lj1);
memory->destroy(lj2);
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
}

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@ -38,8 +38,9 @@ PairLJExpand::PairLJExpand(LAMMPS *lmp) : Pair(lmp)
PairLJExpand::~PairLJExpand()
{
if (!copymode) {
if (allocated) {
if (copymode) return;
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
@ -52,7 +53,6 @@ PairLJExpand::~PairLJExpand()
memory->destroy(lj3);
memory->destroy(lj4);
memory->destroy(offset);
}
}
}

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@ -41,8 +41,9 @@ PairLJGromacs::PairLJGromacs(LAMMPS *lmp) : Pair(lmp)
PairLJGromacs::~PairLJGromacs()
{
if (!copymode) {
if (allocated) {
if (copymode) return;
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
@ -60,7 +61,6 @@ PairLJGromacs::~PairLJGromacs()
memory->destroy(ljsw3);
memory->destroy(ljsw4);
memory->destroy(ljsw5);
}
}
}

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@ -41,8 +41,9 @@ PairLJGromacsCoulGromacs::PairLJGromacsCoulGromacs(LAMMPS *lmp) : Pair(lmp)
PairLJGromacsCoulGromacs::~PairLJGromacsCoulGromacs()
{
if (!copymode) {
if (allocated) {
if (copymode) return;
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
@ -57,7 +58,6 @@ PairLJGromacsCoulGromacs::~PairLJGromacsCoulGromacs()
memory->destroy(ljsw3);
memory->destroy(ljsw4);
memory->destroy(ljsw5);
}
}
}