diff --git a/doc/src/compute_cnt.rst b/doc/src/compute_cnt.rst index 48f2a73165..b541b611a4 100644 --- a/doc/src/compute_cnt.rst +++ b/doc/src/compute_cnt.rst @@ -13,13 +13,13 @@ compute cnt/B command ======================= compute cnt/Es\_tot command -======================= +============================ compute cnt/Eb\_tot command -======================= +============================ compute cnt/Et\_tot command -======================= +============================ Syntax """""" diff --git a/doc/src/pair_cnt_tpm.rst b/doc/src/pair_cnt_tpm.rst index 55dc0eae4e..e8b4135045 100644 --- a/doc/src/pair_cnt_tpm.rst +++ b/doc/src/pair_cnt_tpm.rst @@ -1,7 +1,7 @@ .. index:: pair\_style cnt/tpm pair\_style cnt/tpm command -========================== +============================ Syntax """""" @@ -34,8 +34,8 @@ simulations of interacting flexible nanotubes. The force field is based on the mesoscopic computational model suggested in Ref. :ref:`[1] `. In this model, each nanotube is represented by a chain of mesoscopic elements in the form of stretchable cylindrical segments, where each segment consists -of multiple atoms. Each nanotube is divided into segments by a sequent of nodes -placed on the nanotube centerline. This sequence of nodes determines the +of multiple atoms. Each nanotube is divided into segments by a sequence of +nodes placed on the nanotube centerline. This sequence of nodes determines the spatial position of the cylindrical segments and defines the configuration of the entire tube. diff --git a/src/USER-CNT/atom_vec_cnt.cpp b/src/USER-CNT/atom_vec_cnt.cpp index 85747f598a..287d6e9eb7 100644 --- a/src/USER-CNT/atom_vec_cnt.cpp +++ b/src/USER-CNT/atom_vec_cnt.cpp @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ @@ -84,7 +84,7 @@ void AtomVecCNT::grow_reset() tag = atom->tag; type = atom->type; mask = atom->mask; image = atom->image; x = atom->x; v = atom->v; f = atom->f; - + rmass = atom->rmass; radius = atom->radius; length = atom->length; @@ -109,7 +109,7 @@ void AtomVecCNT::copy(int i, int j, int delflag) v[j][0] = v[i][0]; v[j][1] = v[i][1]; v[j][2] = v[i][2]; - + rmass[j] = rmass[i]; radius[j] = radius[i]; length[j] = length[i]; @@ -304,7 +304,7 @@ int AtomVecCNT::pack_border(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; - + buf[m++] = rmass[j]; buf[m++] = radius[j]; buf[m++] = length[j]; @@ -331,7 +331,7 @@ int AtomVecCNT::pack_border(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; - + buf[m++] = rmass[j]; buf[m++] = radius[j]; buf[m++] = length[j]; @@ -861,10 +861,10 @@ void AtomVecCNT::write_data(FILE *fp, int n, double **buf) { for (int i = 0; i < n; i++) fprintf(fp, TAGINT_FORMAT " " TAGINT_FORMAT " %d " - TAGINT_FORMAT " " TAGINT_FORMAT + TAGINT_FORMAT " " TAGINT_FORMAT " %-1.16e %-1.16e %-1.16e %d %-1.16e %-1.16e %-1.16e %d %d %d\n", (tagint) ubuf(buf[i][0]).i, (tagint) ubuf(buf[i][1]).i, - (int) ubuf(buf[i][2]).i, (tagint) ubuf(buf[i][3]).i, + (int) ubuf(buf[i][2]).i, (tagint) ubuf(buf[i][3]).i, (tagint) ubuf(buf[i][4]).i, buf[i][5], buf[i][6], buf[i][7], (int) ubuf(buf[i][8]).i, buf[i][9], buf[i][10], buf[i][11], @@ -878,7 +878,7 @@ void AtomVecCNT::write_data(FILE *fp, int n, double **buf) int AtomVecCNT::write_data_hybrid(FILE *fp, double *buf) { - fprintf(fp," " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT + fprintf(fp," " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " %-1.16e %-1.16e %-1.16e %d", (tagint) ubuf(buf[0]).i, (tagint) ubuf(buf[1]).i, (tagint) ubuf(buf[2]).i, buf[3], buf[4], buf[5], (int)ubuf(buf[6]).i); diff --git a/src/USER-CNT/atom_vec_cnt.h b/src/USER-CNT/atom_vec_cnt.h index d6c7e5b50e..af96c0cf44 100644 --- a/src/USER-CNT/atom_vec_cnt.h +++ b/src/USER-CNT/atom_vec_cnt.h @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ @@ -43,8 +43,8 @@ class AtomVecCNT : public AtomVec { virtual int pack_border_vel(int, int *, double *, int, int *); virtual void unpack_border(int, int, double *); virtual void unpack_border_vel(int, int, double *); - int pack_border_hybrid(int, int *, double *); - int unpack_border_hybrid(int, int, double *); + int pack_border_hybrid(int, int *, double *); + int unpack_border_hybrid(int, int, double *); virtual int pack_exchange(int, double *); virtual int unpack_exchange(double *); int size_restart(); diff --git a/src/USER-CNT/cntlist.cpp b/src/USER-CNT/cntlist.cpp index e2c07eac30..1f1602cf1c 100644 --- a/src/USER-CNT/cntlist.cpp +++ b/src/USER-CNT/cntlist.cpp @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ @@ -18,7 +18,7 @@ #include template -void vector_union(std::vector& v1, std::vector& v2, +void vector_union(std::vector& v1, std::vector& v2, std::vector& merged) { std::sort(v1.begin(), v1.end()); std::sort(v2.begin(), v2.end()); @@ -103,13 +103,13 @@ CNTList::CNTList(const Atom* atom, const NeighList* nblist, double rc2){ if (chain_list[i][0] != cnt_end && chain_list[i][0] != domain_end && g_id[i] < g_id[chain_list[i][0]]){ array2003 tmp_c; - tmp_c[0] = i; tmp_c[1] = chain_list[i][0]; + tmp_c[0] = i; tmp_c[1] = chain_list[i][0]; segments.push_back(tmp_c); } if (chain_list[i][1] != cnt_end && chain_list[i][1] != domain_end && g_id[i] < g_id[chain_list[i][1]]){ array2003 tmp_c; - tmp_c[0] = i; tmp_c[1] = chain_list[i][1]; + tmp_c[0] = i; tmp_c[1] = chain_list[i][1]; segments.push_back(tmp_c); } } @@ -146,22 +146,22 @@ CNTList::CNTList(const Atom* atom, const NeighList* nblist, double rc2){ if (nnb > 0) { int idx_s = nb_list[0]; for (int j = 0; j < nnb; j++) { - //if nodes are not continous in the sorted representation + //if nodes are not continous in the sorted representation //or represent chain ends, create a new neighbor chain int idx_next = chain_list[index_list[nb_list[j]]][1]; - if ((j == nnb - 1) || (nb_list[j] + 1 != nb_list[j+1]) || + if ((j == nnb - 1) || (nb_list[j] + 1 != nb_list[j+1]) || (idx_next == cnt_end) || (idx_next == domain_end)) { int idx_f = nb_list[j]; array2003 chain; chain[0] = idx_s; chain[1] = nb_list[j]; - //make sure that segments having at least one node + //make sure that segments having at least one node //in the neighbor list are included int idx0 = index_list[chain[0]]; // real id of the ends int idx1 = index_list[chain[1]]; if (chain_list[idx0][0] != cnt_end && chain_list[idx0][0] != domain_end) chain[0] -= 1; - if (chain_list[idx1][1] != cnt_end && + if (chain_list[idx1][1] != cnt_end && chain_list[idx1][1] != domain_end) chain[1] += 1; if(chain[0] != chain[1]) nb_chains[i].push_back(chain); idx_s = (j == nnb - 1) ? -1 : nb_list[j + 1]; diff --git a/src/USER-CNT/cntlist.h b/src/USER-CNT/cntlist.h index f3ed003808..4199c493af 100644 --- a/src/USER-CNT/cntlist.h +++ b/src/USER-CNT/cntlist.h @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ @@ -39,7 +39,7 @@ public: const std::vector >& get_segments() const; //list of triplets const std::vector >& get_triplets() const; - //list of neigbor chains [start,end] for segments + //list of neigbor chains [start,end] for segments //(use idx() to get real indexes) const std::vector > >& get_nbs() const; //convert idx from sorted representation to real idx @@ -67,7 +67,7 @@ private: //============================================================================= -inline const std::vector > > & CNTList::get_nbs() +inline const std::vector > > & CNTList::get_nbs() const { return nb_chains; } diff --git a/src/USER-CNT/compute_cnt_B.cpp b/src/USER-CNT/compute_cnt_B.cpp index c800ef490b..fe61a0089c 100644 --- a/src/USER-CNT/compute_cnt_B.cpp +++ b/src/USER-CNT/compute_cnt_B.cpp @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ diff --git a/src/USER-CNT/compute_cnt_B.h b/src/USER-CNT/compute_cnt_B.h index 48c46fe3a7..a9e698e980 100644 --- a/src/USER-CNT/compute_cnt_B.h +++ b/src/USER-CNT/compute_cnt_B.h @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ diff --git a/src/USER-CNT/compute_cnt_Eb.cpp b/src/USER-CNT/compute_cnt_Eb.cpp index 2521fcad69..4690f5f6da 100644 --- a/src/USER-CNT/compute_cnt_Eb.cpp +++ b/src/USER-CNT/compute_cnt_Eb.cpp @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ diff --git a/src/USER-CNT/compute_cnt_Eb.h b/src/USER-CNT/compute_cnt_Eb.h index bdf0e67e21..66187f7b22 100644 --- a/src/USER-CNT/compute_cnt_Eb.h +++ b/src/USER-CNT/compute_cnt_Eb.h @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ diff --git a/src/USER-CNT/compute_cnt_Eb_tot.cpp b/src/USER-CNT/compute_cnt_Eb_tot.cpp index 30c23f0e36..a1f16e1361 100644 --- a/src/USER-CNT/compute_cnt_Eb_tot.cpp +++ b/src/USER-CNT/compute_cnt_Eb_tot.cpp @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ diff --git a/src/USER-CNT/compute_cnt_Eb_tot.h b/src/USER-CNT/compute_cnt_Eb_tot.h index 14c19db45f..6d099c1839 100644 --- a/src/USER-CNT/compute_cnt_Eb_tot.h +++ b/src/USER-CNT/compute_cnt_Eb_tot.h @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ diff --git a/src/USER-CNT/compute_cnt_Es.cpp b/src/USER-CNT/compute_cnt_Es.cpp index 6a78ae03d0..b6d6117112 100644 --- a/src/USER-CNT/compute_cnt_Es.cpp +++ b/src/USER-CNT/compute_cnt_Es.cpp @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ @@ -80,7 +80,7 @@ void ComputeCNT_Es::compute_peratom() // clear local energy array for (i = 0; i < ntotal; i++) energy[i] = 0.0; - + if (force->pair){ try { PairCNTTPM* pair = dynamic_cast(force->pair); diff --git a/src/USER-CNT/compute_cnt_Es.h b/src/USER-CNT/compute_cnt_Es.h index 9c18614b39..67702399a8 100644 --- a/src/USER-CNT/compute_cnt_Es.h +++ b/src/USER-CNT/compute_cnt_Es.h @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ diff --git a/src/USER-CNT/compute_cnt_Es_tot.cpp b/src/USER-CNT/compute_cnt_Es_tot.cpp index 382d5c3d6c..b96e090d1f 100644 --- a/src/USER-CNT/compute_cnt_Es_tot.cpp +++ b/src/USER-CNT/compute_cnt_Es_tot.cpp @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ diff --git a/src/USER-CNT/compute_cnt_Es_tot.h b/src/USER-CNT/compute_cnt_Es_tot.h index 9ef53466ff..8b1c672624 100644 --- a/src/USER-CNT/compute_cnt_Es_tot.h +++ b/src/USER-CNT/compute_cnt_Es_tot.h @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ diff --git a/src/USER-CNT/compute_cnt_Et.cpp b/src/USER-CNT/compute_cnt_Et.cpp index 329ce5c918..ca7248e646 100644 --- a/src/USER-CNT/compute_cnt_Et.cpp +++ b/src/USER-CNT/compute_cnt_Et.cpp @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ @@ -80,7 +80,7 @@ void ComputeCNT_Et::compute_peratom() // clear local energy array for (i = 0; i < ntotal; i++) energy[i] = 0.0; - + if (force->pair){ try { PairCNTTPM* pair = dynamic_cast(force->pair); diff --git a/src/USER-CNT/compute_cnt_Et.h b/src/USER-CNT/compute_cnt_Et.h index ca96de5951..7c7f6dd9b0 100644 --- a/src/USER-CNT/compute_cnt_Et.h +++ b/src/USER-CNT/compute_cnt_Et.h @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ diff --git a/src/USER-CNT/compute_cnt_Et_tot.cpp b/src/USER-CNT/compute_cnt_Et_tot.cpp index 5119d95317..ffad518c75 100644 --- a/src/USER-CNT/compute_cnt_Et_tot.cpp +++ b/src/USER-CNT/compute_cnt_Et_tot.cpp @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ diff --git a/src/USER-CNT/compute_cnt_Et_tot.h b/src/USER-CNT/compute_cnt_Et_tot.h index f5cf62205b..5fe6600892 100644 --- a/src/USER-CNT/compute_cnt_Et_tot.h +++ b/src/USER-CNT/compute_cnt_Et_tot.h @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ diff --git a/src/USER-CNT/export_cnt.h b/src/USER-CNT/export_cnt.h index 6bdd69618e..7beb58b36e 100644 --- a/src/USER-CNT/export_cnt.h +++ b/src/USER-CNT/export_cnt.h @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ @@ -19,12 +19,12 @@ extern "C" { // see ExportCNT.f90 in lib/cnt for function details void TPBInit(); void TPMInit(const int& M, const int& N); - void SetTablePath(const char* TPMSSTPFile, const int& N1, + void SetTablePath(const char* TPMSSTPFile, const int& N1, const char* TPMAFile, const int& N2); - + void InitCNTPotModule(const int& STRModel, const int& STRParams, const int& YMType, const int& BNDModel, const double& Rref); - + double get_R(); void TubeStretchingForceField(double& U1, double& U2, double* F1, @@ -32,17 +32,17 @@ extern "C" { const double& R12, const double& L12); void TubeBendingForceField(double& U1, double& U2, double& U3, double* F1, - double* F2, double* F3, double* S1, double* S2, double* S3, + double* F2, double* F3, double* S1, double* S2, double* S3, const double* X1, const double* X2, const double* X3, const double& R123, const double& L123, int& BBF2 ); - + void SegmentTubeForceField(double& U1, double& U2, double *U, double* F1, double* F2, double* F, double* Fe, double* S1, double* S2, double* S, double* Se, const double* X1, const double* X2, const double& R12, - const int& N, const double* X, const double* Xe, const int* BBF, - const double& R, const int& E1, const int& E2, const int& Ee, + const int& N, const double* X, const double* Xe, const int* BBF, + const double& R, const int& E1, const int& E2, const int& Ee, const int& TPMType); - + #ifdef __cplusplus } #endif diff --git a/src/USER-CNT/pair_cnt_tpm.cpp b/src/USER-CNT/pair_cnt_tpm.cpp index c205c9f2dc..b5427ce62b 100644 --- a/src/USER-CNT/pair_cnt_tpm.cpp +++ b/src/USER-CNT/pair_cnt_tpm.cpp @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ @@ -47,7 +47,7 @@ PairCNTTPM::PairCNTTPM(LAMMPS *lmp) : Pair(lmp) { TPMType = 0; // Inter-tube segment-segment interaction tab_path = NULL; tab_path_length = 0; - + eatom_s = NULL; eatom_b = NULL; eatom_t = NULL; @@ -61,7 +61,7 @@ PairCNTTPM::~PairCNTTPM() memory->destroy(setflag); memory->destroy(cutsq); memory->destroy(cut); - + memory->destroy(eatom_s); memory->destroy(eatom_b); memory->destroy(eatom_t); @@ -153,7 +153,7 @@ void PairCNTTPM::compute(int eflag, int vflag){ double* S1 = &(s_sort[9*idx_s0]); double* S2 = &(s_sort[9*idx_s1]); double R12 = r[s[0]]; if (R12 > Rmax) Rmax = R12; - if (std::abs(R12 - RT) > 1e-3) + if (std::abs(R12 - RT) > 1e-3) error->all(FLERR,"Inconsistent input and potential table"); //assume that the length of the segment is defined by the node with //smallest global id @@ -162,7 +162,7 @@ void PairCNTTPM::compute(int eflag, int vflag){ for (int nc = 0; nc < cntlist.get_nbs()[i].size(); nc++){ //id of the beginning and end of the chain in the sorted representation - const array2003& chain = cntlist.get_nbs()[i][nc]; + const array2003& chain = cntlist.get_nbs()[i][nc]; int N = chain[1] - chain[0] + 1; //number of elements in the chain int end1 = cntlist.get_idx(chain[0]); //chain ends (real representation) int end2 = cntlist.get_idx(chain[1]); @@ -178,8 +178,8 @@ void PairCNTTPM::compute(int eflag, int vflag){ int Ee = 0; double* Xe = X; double* Fe = F; double* Se = S; - if (!E1 && cntlist.get_triplet(end1)[0] != CNTList::domain_end && - cntlist.get_triplet(cntlist.get_triplet(end1)[0])[0] == + if (!E1 && cntlist.get_triplet(end1)[0] != CNTList::domain_end && + cntlist.get_triplet(cntlist.get_triplet(end1)[0])[0] == CNTList::cnt_end){ Ee = 1; int idx = cntlist.get_idxb(cntlist.get_triplet(end1)[0]); @@ -187,8 +187,8 @@ void PairCNTTPM::compute(int eflag, int vflag){ Fe = &(f_sort[3*idx]); Se = &(s_sort[9*idx]); } - else if (!E2 && cntlist.get_triplet(end2)[2] != CNTList::domain_end && - cntlist.get_triplet(cntlist.get_triplet(end2)[2])[2] == + else if (!E2 && cntlist.get_triplet(end2)[2] != CNTList::domain_end && + cntlist.get_triplet(cntlist.get_triplet(end2)[2])[2] == CNTList::cnt_end){ Ee = 2; int idx = cntlist.get_idxb(cntlist.get_triplet(end2)[2]); @@ -196,7 +196,7 @@ void PairCNTTPM::compute(int eflag, int vflag){ Fe = &(f_sort[3*idx]); Se = &(s_sort[9*idx]); } - + SegmentTubeForceField(U1t, U2t, Ut, F1, F2, F, Fe, S1, S2, S, Se, X1, X2, R12, N, X, Xe, BBF, R, E1, E2, Ee, TPMType); } diff --git a/src/USER-CNT/pair_cnt_tpm.h b/src/USER-CNT/pair_cnt_tpm.h index 7b69a510cb..491aa83ab4 100644 --- a/src/USER-CNT/pair_cnt_tpm.h +++ b/src/USER-CNT/pair_cnt_tpm.h @@ -9,7 +9,7 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. - + Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu ------------------------------------------------------------------------- */ @@ -46,15 +46,15 @@ class PairCNTTPM : public Pair { double energy_b; // accumulated energies for bending double energy_t; // accumulated energies for tube-tube interaction double *eatom_s, *eatom_b, *eatom_t; // accumulated per-atom values - + protected: int BendingMode, TPMType; char* tab_path; int tab_path_length; - + double cut_global; double **cut; - + virtual void allocate(); }; @@ -91,7 +91,7 @@ Self-explanatory. E: Inconsistent input and potential table -The tube diameter is inconsistent with the chirality specified +The tube diameter is inconsistent with the chirality specified during generation of the potential table. */ \ No newline at end of file diff --git a/src/atom.cpp b/src/atom.cpp index 61e662cb08..020b7adb0c 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -109,7 +109,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) edpd_temp = edpd_flux = edpd_cv = NULL; // USER-CNT package - + length = NULL; buckling = NULL; bond_cnt = NULL; @@ -373,7 +373,7 @@ Atom::~Atom() for (int i = 0; i < nmolecule; i++) delete molecules[i]; memory->sfree(molecules); - + // USER-CNT package memory->destroy(length); memory->destroy(buckling); @@ -2295,7 +2295,7 @@ void *Atom::extract(char *name) if (strcmp(name,"dpdTheta") == 0) return (void *) dpdTheta; if (strcmp(name,"edpd_temp") == 0) return (void *) edpd_temp; - + // USER-CNT package if (strcmp(name,"length") == 0) return (void *) length; if (strcmp(name,"buckling") == 0) return (void *) buckling;