replace tabs and remove trailing whitespace in lib folder with updated script
This commit is contained in:
Axel Kohlmeyer
@ -102,7 +102,7 @@ class LammpsInterface {
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};
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// Provides a struct for easily passing/recovering data about SparseMats
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struct SparseMatInfo {
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struct SparseMatInfo {
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INDEX rows;
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INDEX cols;
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INDEX rowsCRS;
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@ -116,9 +116,9 @@ class LammpsInterface {
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static void Destroy();
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/** Set lammps pointer */
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void set_lammps(LAMMPS_NS::LAMMPS * lammps)
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{
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lammps_ = lammps;
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void set_lammps(LAMMPS_NS::LAMMPS * lammps)
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{
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lammps_ = lammps;
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MPI_Comm_rank(lammps_->world, & commRank_);
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MPI_Comm_size(lammps_->world, & commSize_);
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}
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@ -180,7 +180,7 @@ class LammpsInterface {
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void sparse_allsum(SparseMatrix<double> &toShare) const
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#ifdef ISOLATE_FE
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{
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MPI_Wrappers::sparse_allsum(lammps_->world, toShare);
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MPI_Wrappers::sparse_allsum(lammps_->world, toShare);
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}
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#else
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;
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@ -248,27 +248,27 @@ class LammpsInterface {
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MPI_Wrappers::stop(lammps_->world, msg);
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}
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std::string read_file(std::string filename) const;
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void write_file(std::string filename, std::string contents,
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void write_file(std::string filename, std::string contents,
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std::ofstream::openmode mode = std::ofstream::out) const {
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if (! comm_rank()) {
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std::ofstream f(filename.c_str(),mode);
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f << contents;
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f.close();
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}
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}
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// ignore other ranks and assume they are consistent
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}
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// end MPI --------------------------------------------------------------------
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void print_debug(std::string msg="") const
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{
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std::cout << "rank " << comm_rank() << " " << msg << "\n" << std::flush;
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std::cout << "rank " << comm_rank() << " " << msg << "\n" << std::flush;
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barrier();
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}
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int comm_rank(void) const { return commRank_;}
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int comm_size(void) const { return commSize_;}
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bool rank_zero(void) const { return (commRank_==0);}
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bool serial(void) const {
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bool serial(void) const {
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int size = 1; MPI_Comm_size(lammps_->world,&size);
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return (size==1);
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}
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@ -280,12 +280,12 @@ class LammpsInterface {
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std::stringstream full_msg;
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if (serial()) {
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full_msg << " ATC: " << msg << "\n";
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}
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}
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else {
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full_msg << " ATC: P" << me << ", " << msg << "\n";
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}
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std::string mesg = full_msg.str();
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if (lammps_->screen) fprintf(lammps_->screen, "%s",mesg.c_str());
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if (lammps_->logfile) fprintf(lammps_->logfile,"%s",mesg.c_str());
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}
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@ -312,7 +312,7 @@ class LammpsInterface {
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std::stringstream full_msg;
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if (serial()) {
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full_msg << " ATC: " << tag << data << "\n";
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}
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}
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else {
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int commSize = comm_size();
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double *recv = new double[commSize];
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@ -360,13 +360,13 @@ class LammpsInterface {
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int nghost() const;
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int nmax() const;
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int ntypes() const;
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double ** xatom() const;
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double ** vatom() const;
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double ** fatom() const;
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const int * atom_mask() const;
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double ** xatom() const;
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double ** vatom() const;
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double ** fatom() const;
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const int * atom_mask() const;
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int * atom_mask();
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int * atom_type() const;
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int * atom_tag() const;
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int * atom_type() const;
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int * atom_tag() const;
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int * atom_to_molecule() const;
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int * num_bond() const;
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int ** bond_atom() const;
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@ -442,7 +442,7 @@ class LammpsInterface {
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}
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/*@}*/
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void minimum_image(double & dx, double & dy, double & dz) const;
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void closest_image(const double * const xi, const double * const xj, double * const xjImage) const;
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void closest_image(const double * const xi, const double * const xj, double * const xjImage) const;
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/** \name Methods that interface with Update class */
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@ -451,7 +451,7 @@ class LammpsInterface {
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//double minimize_energy() { return lammps_->update->minimize->ecurrent; }
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double minimize_energy() const { return lammps_->update->minimize->eprevious; }
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/*@}*/
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/** \name Methods that interface with Lattice class */
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/*@{*/
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double xlattice() const;
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@ -487,12 +487,12 @@ class LammpsInterface {
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// interface to "single"
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double pair_force(int i, int j, double rsq, double& fmag_over_rmag) const; // pair class
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double pair_force(int n, double rsq, double& fmag_over_rmag) const; // bond class
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double pair_force(std::map< std::pair< int,int >,int >::const_iterator itr, double rsq, double& fmag_over_rmag, int nbonds = 0) const;
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double pair_force(std::pair< std::pair< int,int >,int > apair, double rsq, double& fmag_over_rmag, int nbonds = 0) const;
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double pair_force(std::map< std::pair< int,int >,int >::const_iterator itr, double rsq, double& fmag_over_rmag, int nbonds = 0) const;
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double pair_force(std::pair< std::pair< int,int >,int > apair, double rsq, double& fmag_over_rmag, int nbonds = 0) const;
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double pair_cutoff() const;
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void pair_reinit() const;
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int single_enable() const;
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LAMMPS_NS::PairEAM * pair_eam(void) const;
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LAMMPS_NS::PairEAM * pair_eam(void) const;
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double bond_stiffness(int i, int j, double rsq) const;
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/*@}*/
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@ -500,12 +500,12 @@ class LammpsInterface {
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/*@{*/
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int delete_atom(int id) const;
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int insert_atom(int type, int mask, double* x, double* v, double q = 0) const;
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double shortrange_energy(double *x, int type, int id = -1,
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double shortrange_energy(double *x, int type, int id = -1,
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double max = big_) const;
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int reset_ghosts(int dn) const;
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double shortrange_energy(int id, double max = big_) const;
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POTENTIAL potential(void) const;
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int type_to_groupbit(int itype) const;
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int type_to_groupbit(int itype) const;
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int change_type(int itype, int jtype) const;
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int count_type(int itype) const;
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bool epsilons(int type, POTENTIAL p, double * epsilons) const;
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@ -549,7 +549,7 @@ class LammpsInterface {
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j %= n;
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}
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return factor_coul;
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}
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}
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/*@}*/
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/** \name Methods that interface with Group class */
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@ -613,8 +613,8 @@ class LammpsInterface {
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/*@{*/
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int bond_list_length() const;
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int ** bond_list() const; // direct access
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int * bond_list(int n) const { return bond_list()[n];}
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int bond_list_i(int n) const { return bond_list(n)[0];}
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int * bond_list(int n) const { return bond_list()[n];}
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int bond_list_i(int n) const { return bond_list(n)[0];}
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int bond_list_j(int n) const { return bond_list(n)[1];}
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int bond_list_type(int n) const { return bond_list(n)[2];}
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/*@}*/
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@ -636,9 +636,9 @@ class LammpsInterface {
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/*@}*/
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/** \name Methods that interface with compute class */
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enum COMPUTE_INVOKED
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enum COMPUTE_INVOKED
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{INVOKED_SCALAR=1,INVOKED_VECTOR=2,INVOKED_ARRAY=4,INVOKED_PERATOM=8};
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enum PER_ATOM_COMPUTE
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enum PER_ATOM_COMPUTE
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{PE_ATOM,
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STRESS_ATOM,
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CENTRO_ATOM,
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@ -662,7 +662,7 @@ class LammpsInterface {
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std::string compute_pe_name(void) const {return atomPeNameBase_;};// +fix_id();}; enables unique names, if desired
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void computes_clearstep(void) const {lammps_->modify->clearstep_compute();};
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/*@}*/
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/** Return lammps pointer -- only as a last resort! */
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