define OneCoeff struct in my_page.h as HyperOneCoeff to resolve compilation issues (f8ebcc90) · Commits · 郑智淋 / lammps

src/REPLICA/fix_hyper_local.cpp

+4 −4

Original line number	Diff line number	Diff line
		@@ -164,7 +164,7 @@ FixHyperLocal::FixHyperLocal(LAMMPS lmp, int narg, char *arg) :
		maxbondperatom = FCCBONDS;
		numcoeff = NULL;
		clist = NULL;
		cpage = new MyPage<OneCoeff>;
		cpage = new MyPage<HyperOneCoeff>;
		cpage->init(maxbondperatom,1024*maxbondperatom,1);

		// set comm sizes needed by this fix
		@@ -976,7 +976,7 @@ void FixHyperLocal::build_bond_list(int natom)
		memory->sfree(clist);
		maxcoeff = atom->nmax;
		memory->create(numcoeff,maxcoeff,"hyper/local:numcoeff");
		clist = (OneCoeff *) memory->smalloc(maxcoeffsizeof(OneCoeff *),
		clist = (HyperOneCoeff *) memory->smalloc(maxcoeffsizeof(HyperOneCoeff *),
		"hyper/local:clist");
		}

		@@ -1741,7 +1741,7 @@ double FixHyperLocal::memory_usage()
		bytes += 2maxall sizeof(double); // maxstrain,maxstrain_domain
		if (checkbias) bytes += maxall * sizeof(tagint); // biasflag
		bytes += maxcoeff * sizeof(int); // numcoeff
		bytes += maxcoeff * sizeof(OneCoeff *); // clist
		bytes += maxlocalmaxbondperatom sizeof(OneCoeff); // cpage estimate
		bytes += maxcoeff * sizeof(HyperOneCoeff *); // clist
		bytes += maxlocalmaxbondperatom sizeof(HyperOneCoeff); // cpage estimate
		return bytes;
		}

+4 −7

Original line number	Diff line number	Diff line
		@@ -23,6 +23,8 @@ FixStyle(hyper/local,FixHyperLocal)
		#include "fix_hyper.h"

		namespace LAMMPS_NS {
		// forward declaration. struct HyperOneCoeff is defined in my_page.h
		struct HyperOneCoeff;

		class FixHyperLocal : public FixHyper {
		public:
		@@ -183,13 +185,8 @@ class FixHyperLocal : public FixHyper {

		// data structs for persisting bias coeffs when bond list is reformed

		struct OneCoeff {
		double biascoeff;
		tagint tag;
		};

		MyPage<OneCoeff> *cpage; // pages of OneCoeff datums for clist
		OneCoeff **clist; // ptrs to vectors of bias coeffs for each atom
		MyPage<HyperOneCoeff> *cpage;// pages of OneCoeff datums for clist
		HyperOneCoeff **clist; // ptrs to vectors of bias coeffs for each atom
		int *numcoeff; // # of bias coeffs per atom (one per bond)
		int maxcoeff; // allocate sized of clist and numcoeff

+2 −3

Original line number	Diff line number	Diff line
		@@ -257,12 +257,11 @@ void MyPage<T>::allocate() {
		}

		// explicit instantiations
		#include "fix.h"
		#include "REPLICA/fix_hyper_local.h"

		namespace LAMMPS_NS {
		template class MyPage<int>;
		template class MyPage<long>;
		template class MyPage<long long>;
		template class MyPage<double>;
		template class MyPage<FixHyperLocal::OneCoeff>;
		template class MyPage<HyperOneCoeff>;
		}

+7 −0