forked from lijiext/lammps
Merge pull request #1374 from akohlmey/collected-small-fixes
Collected small changes for the next patch release
This commit is contained in:
commit
2f20581b29
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@ -613,8 +613,9 @@ if(PKG_USER-PLUMED)
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endif()
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if(PKG_USER-MOLFILE)
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set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers")
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add_library(molfile INTERFACE)
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target_include_directories(molfile INTERFACE ${LAMMPS_LIB_SOURCE_DIR}/molfile)
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target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS})
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target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
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list(APPEND LAMMPS_LINK_LIBS molfile)
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endif()
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@ -626,7 +627,6 @@ if(PKG_USER-NETCDF)
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add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
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endif()
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if(PKG_USER-SMD)
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option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" OFF)
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if(DOWNLOAD_EIGEN3)
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@ -895,7 +895,17 @@ USER-MOLFILE package :h4,link(user-molfile)
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[CMake build]:
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No additional settings are needed besides "-D PKG_USER-MOLFILE=yes".
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-D MOLFILE_INCLUDE_DIRS=path # (optional) path where VMD molfile plugin headers are installed
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-D PKG_USER-MOLFILE=yes :pre
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Using "-D PKG_USER-MOLFILE=yes" enables the package, and setting
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"-D MOLFILE_INCLUDE DIRS" allows to provide a custom location for
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the molfile plugin header files. These should match the ABI of the
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plugin files used, and thus one typically sets them to include
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folder of the local VMD installation in use. LAMMPS ships with a
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couple of default header files that correspond to a popular VMD
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version, usually the latest release.
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[Traditional make]:
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@ -904,7 +914,11 @@ loading library libdl.a that is typically present on all systems. It
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is required for LAMMPS to link with this package. If the setting is
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not valid for your system, you will need to edit the Makefile.lammps
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file. See lib/molfile/README and lib/molfile/Makefile.lammps for
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details.
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details. It is also possible to configure a different folder with
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the VMD molfile plugin header files. LAMMPS ships with a couple of
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default headers, but these are not compatible with all VMD versions,
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so it is often best to change this setting to the location of the
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same include files of the local VMD installation in use.
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:line
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@ -237,7 +237,7 @@ int DeviceT::set_ocl_params(char *ocl_vendor) {
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" -DBLOCK_CELL_ID="+params[11]+
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" -DMAX_BIO_SHARED_TYPES="+params[12];
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}
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_ocl_compile_string="-cl-fast-relaxed-math -cl-mad-enable "+std::string(OCL_INT_TYPE)+" "+
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_ocl_compile_string="-cl-std=CL1.2 -cl-fast-relaxed-math -cl-mad-enable "+std::string(OCL_INT_TYPE)+" "+
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std::string(OCL_PRECISION_COMPILE)+" "+_ocl_vendor_string;
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#endif
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return 0;
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@ -38,20 +38,20 @@ PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)
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PairLJClass2::~PairLJClass2()
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{
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if (!copymode) {
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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if (copymode) return;
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memory->destroy(cut);
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memory->destroy(epsilon);
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memory->destroy(sigma);
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memory->destroy(lj1);
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memory->destroy(lj2);
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memory->destroy(lj3);
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memory->destroy(lj4);
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memory->destroy(offset);
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}
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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memory->destroy(cut);
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memory->destroy(epsilon);
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memory->destroy(sigma);
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memory->destroy(lj1);
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memory->destroy(lj2);
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memory->destroy(lj3);
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memory->destroy(lj4);
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memory->destroy(offset);
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}
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}
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@ -39,23 +39,23 @@ PairLJClass2CoulCut::PairLJClass2CoulCut(LAMMPS *lmp) : Pair(lmp)
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PairLJClass2CoulCut::~PairLJClass2CoulCut()
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{
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if (!copymode) {
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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if (copymode) return;
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memory->destroy(cut_lj);
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memory->destroy(cut_ljsq);
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memory->destroy(cut_coul);
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memory->destroy(cut_coulsq);
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memory->destroy(epsilon);
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memory->destroy(sigma);
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memory->destroy(lj1);
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memory->destroy(lj2);
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memory->destroy(lj3);
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memory->destroy(lj4);
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memory->destroy(offset);
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}
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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memory->destroy(cut_lj);
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memory->destroy(cut_ljsq);
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memory->destroy(cut_coul);
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memory->destroy(cut_coulsq);
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memory->destroy(epsilon);
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memory->destroy(sigma);
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memory->destroy(lj1);
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memory->destroy(lj2);
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memory->destroy(lj3);
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memory->destroy(lj4);
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memory->destroy(offset);
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}
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}
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@ -50,21 +50,21 @@ PairLJClass2CoulLong::PairLJClass2CoulLong(LAMMPS *lmp) : Pair(lmp)
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PairLJClass2CoulLong::~PairLJClass2CoulLong()
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{
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if (!copymode) {
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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if (copymode) return;
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memory->destroy(cut_lj);
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memory->destroy(cut_ljsq);
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memory->destroy(epsilon);
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memory->destroy(sigma);
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memory->destroy(lj1);
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memory->destroy(lj2);
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memory->destroy(lj3);
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memory->destroy(lj4);
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memory->destroy(offset);
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}
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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memory->destroy(cut_lj);
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memory->destroy(cut_ljsq);
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memory->destroy(epsilon);
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memory->destroy(sigma);
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memory->destroy(lj1);
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memory->destroy(lj2);
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memory->destroy(lj3);
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memory->destroy(lj4);
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memory->destroy(offset);
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}
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if (ftable) free_tables();
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}
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@ -50,23 +50,23 @@ PairBuckCoulLong::PairBuckCoulLong(LAMMPS *lmp) : Pair(lmp)
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PairBuckCoulLong::~PairBuckCoulLong()
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{
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if (!copymode) {
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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if (copymode) return;
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memory->destroy(cut_lj);
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memory->destroy(cut_ljsq);
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memory->destroy(a);
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memory->destroy(rho);
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memory->destroy(c);
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memory->destroy(rhoinv);
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memory->destroy(buck1);
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memory->destroy(buck2);
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memory->destroy(offset);
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}
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if (ftable) free_tables();
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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memory->destroy(cut_lj);
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memory->destroy(cut_ljsq);
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memory->destroy(a);
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memory->destroy(rho);
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memory->destroy(c);
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memory->destroy(rhoinv);
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memory->destroy(buck1);
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memory->destroy(buck2);
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memory->destroy(offset);
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}
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if (ftable) free_tables();
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}
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/* ---------------------------------------------------------------------- */
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@ -55,15 +55,15 @@ PairCoulLong::PairCoulLong(LAMMPS *lmp) : Pair(lmp)
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PairCoulLong::~PairCoulLong()
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{
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if (!copymode) {
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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if (copymode) return;
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memory->destroy(scale);
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}
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if (ftable) free_tables();
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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memory->destroy(scale);
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}
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if (ftable) free_tables();
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}
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/* ---------------------------------------------------------------------- */
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@ -59,27 +59,27 @@ PairLJCharmmCoulLong::PairLJCharmmCoulLong(LAMMPS *lmp) : Pair(lmp)
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PairLJCharmmCoulLong::~PairLJCharmmCoulLong()
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{
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if (!copymode) {
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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if (copymode) return;
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memory->destroy(epsilon);
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memory->destroy(sigma);
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memory->destroy(eps14);
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memory->destroy(sigma14);
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memory->destroy(lj1);
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memory->destroy(lj2);
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memory->destroy(lj3);
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memory->destroy(lj4);
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memory->destroy(lj14_1);
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memory->destroy(lj14_2);
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memory->destroy(lj14_3);
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memory->destroy(lj14_4);
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memory->destroy(offset);
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}
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if (ftable) free_tables();
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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memory->destroy(epsilon);
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memory->destroy(sigma);
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memory->destroy(eps14);
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memory->destroy(sigma14);
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memory->destroy(lj1);
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memory->destroy(lj2);
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memory->destroy(lj3);
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memory->destroy(lj4);
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memory->destroy(lj14_1);
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memory->destroy(lj14_2);
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memory->destroy(lj14_3);
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memory->destroy(lj14_4);
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memory->destroy(offset);
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}
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if (ftable) free_tables();
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}
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/* ---------------------------------------------------------------------- */
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@ -77,27 +77,6 @@ PairLJCharmmfswCoulLong::PairLJCharmmfswCoulLong(LAMMPS *lmp) : Pair(lmp)
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PairLJCharmmfswCoulLong::~PairLJCharmmfswCoulLong()
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{
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if (!copymode) {
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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memory->destroy(epsilon);
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memory->destroy(sigma);
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memory->destroy(eps14);
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memory->destroy(sigma14);
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memory->destroy(lj1);
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memory->destroy(lj2);
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memory->destroy(lj3);
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memory->destroy(lj4);
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memory->destroy(lj14_1);
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memory->destroy(lj14_2);
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memory->destroy(lj14_3);
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memory->destroy(lj14_4);
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}
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if (ftable) free_tables();
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}
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// switch qqr2e back from CHARMM value to LAMMPS value
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if (update && strcmp(update->unit_style,"real") == 0) {
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@ -106,6 +85,27 @@ PairLJCharmmfswCoulLong::~PairLJCharmmfswCoulLong()
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" conversion constant");
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force->qqr2e = force->qqr2e_lammps_real;
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}
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if (copymode) return;
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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memory->destroy(epsilon);
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memory->destroy(sigma);
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memory->destroy(eps14);
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memory->destroy(sigma14);
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memory->destroy(lj1);
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memory->destroy(lj2);
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memory->destroy(lj3);
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memory->destroy(lj4);
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memory->destroy(lj14_1);
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memory->destroy(lj14_2);
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memory->destroy(lj14_3);
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memory->destroy(lj14_4);
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}
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if (ftable) free_tables();
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}
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/* ---------------------------------------------------------------------- */
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|
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@ -43,8 +43,9 @@ PairLJCharmmCoulCharmm::PairLJCharmmCoulCharmm(LAMMPS *lmp) : Pair(lmp)
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|
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PairLJCharmmCoulCharmm::~PairLJCharmmCoulCharmm()
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{
|
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if (!copymode) {
|
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if (allocated) {
|
||||
if (copymode) return;
|
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|
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if (allocated) {
|
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memory->destroy(setflag);
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memory->destroy(cutsq);
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|
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|
@ -60,7 +61,6 @@ PairLJCharmmCoulCharmm::~PairLJCharmmCoulCharmm()
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|||
memory->destroy(lj14_2);
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memory->destroy(lj14_3);
|
||||
memory->destroy(lj14_4);
|
||||
}
|
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}
|
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}
|
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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);
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
|
|
@ -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);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
@ -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);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
@ -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);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
@ -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);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
@ -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);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
@ -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.
|
||||
|
||||
|
|
|
@ -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
|
||||
|
|
|
@ -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;
|
||||
|
||||
|
|
|
@ -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);
|
||||
|
||||
|
|
|
@ -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];
|
||||
|
|
|
@ -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);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
@ -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);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
@ -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);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
@ -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);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
|
|
Loading…
Reference in New Issue