/dports/science/smoldyn/smoldyn-2.67/source/Smoldyn/ |
H A D | smolboxes.c | 160 if(bptr->nmol[ll]==bptr->maxmol[ll]) in boxaddmol() 298 bptr->maxmol=NULL; in boxalloc() 323 int m,maxmol,mn; in expandbox() local 325 maxmol=bptr->maxmol[ll]+n; in expandbox() 326 if(maxmol>0) { in expandbox() 329 mn=(n>0)?bptr->maxmol[ll]:maxmol; in expandbox() 332 maxmol=0; in expandbox() 336 bptr->maxmol[ll]=maxmol; in expandbox() 337 if(bptr->nmol[ll]>maxmol) bptr->nmol[ll]=maxmol; in expandbox() 370 free(bptr->maxmol); in boxfree() [all …]
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H A D | smolcmd.c | 2554 static int inscan=0,maxmol,ctr; in cmdmeansqrdisp2() local 2592 cmd->i1=maxmol; in cmdmeansqrdisp2() 2598 for(j=0;j<maxmol;j++) v1[j]=0; in cmdmeansqrdisp2() 2603 for(j=0;j<maxmol;j++) { in cmdmeansqrdisp2() 2710 static int inscan=0,ctr,maxmol; in cmdmeansqrdisp3() local 2748 cmd->i1=maxmol; in cmdmeansqrdisp3() 2755 for(j=0;j<maxmol;j++) v1[j]=0; in cmdmeansqrdisp3() 2760 for(j=0;j<maxmol;j++) { in cmdmeansqrdisp3() 2870 static int inscan=0,ctr,maxmol; in cmdresidencetime() local 2894 cmd->i1=maxmol; in cmdresidencetime() [all …]
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H A D | smoldyn.h | 584 int* maxmol; // allocated size of live lists [ll] member 620 int* maxmol; // allocated size of live lists [ll] member
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H A D | smolsurface.c | 950 for(ll=0;ll<srf->maxmollist;ll++) newmaxmol[ll]=srf->maxmol[ll]; in surfexpandmollist() 961 free(srf->maxmol); in surfexpandmollist() 964 srf->maxmol=newmaxmol; in surfexpandmollist() 971 for(m=0;m<srf->maxmol[ll] && m<newmax;m++) newmolll[m]=srf->mol[ll][m]; in surfexpandmollist() 976 srf->maxmol[ll]=newmax; in surfexpandmollist() 1036 srf->maxmol=NULL; in surfacealloc() 1141 free(srf->maxmol); in surfacefree() 1367 …list %s has %i molecules of %i allocated\n",sim->mols->listname[ll],srf->nmol[ll],srf->maxmol[ll]); in surfaceoutput() 3773 if(srf->nmol[ll]==srf->maxmol[ll]) in surfaddmol() 3774 if(surfexpandmollist(srf,2*srf->maxmol[ll]+1,ll)) return 1; in surfaddmol()
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | replicate.cpp | 96 tagint maxmol = 0; in command() local 98 for (i = 0; i < atom->nlocal; i++) maxmol = MAX(atom->molecule[i],maxmol); in command() 100 MPI_Allreduce(&maxmol,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world); in command() 101 maxmol = maxmol_all; in command() 597 mol_offset = iz*ny*nx*maxmol + iy*nx*maxmol + ix*maxmol; in command() 698 mol_offset = iz*ny*nx*maxmol + iy*nx*maxmol + ix*maxmol; in command()
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H A D | create_atoms.cpp | 463 tagint maxmol; in command() local 464 MPI_Allreduce(&max,&maxmol,1,MPI_LMP_TAGINT,MPI_MAX,world); in command() 466 moloffset = moloffset - molcreate + maxmol; in command()
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H A D | read_data.cpp | 328 tagint maxid = 0, maxmol = 0; in command() local 331 for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol,molecule[i]); in command() 333 MPI_Allreduce(&maxmol,&mol_offset,1,MPI_LMP_TAGINT,MPI_MAX,world); in command()
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/dports/biology/molden/molden5.8/ |
H A D | rdmolf.f | 1024 common /mfdata/ nmols,imol,iendmf,ielin,maxmol,mollin local 1058 if (nmols.lt.maxmol) then 1083 common /mfdata/ nmols,imol,iendmf,ielin,maxmol,mollin local 1119 common /mfdata/ nmols,imol,iendmf,ielin,maxmol,mollin local 1158 common /mfdata/ nmols,imol,iendmf,ielin,maxmol,mollin local 1202 common /mfdata/ nmols,imol,iendmf,ielin,maxmol,mollin local 1233 common /mfdata/ nmols,imol,iendmf,ielin,maxmol,mollin local 1272 common /mfdata/ nmols,imol,iendmf,ielin,maxmol,mollin local 1415 common /mfdata/ nmols,imol,iendmf,ielin,maxmol,mollin local 1464 if (nmols.lt.maxmol) then
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H A D | rdorca.f | 184 common /mfdata/ nmols,imol,iendmf,ielin,maxmol,mollin local 208 if (nmols.lt.maxmol) then
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H A D | rdqchm.f | 184 common /mfdata/ nmols,imol,iendmf,ielin,maxmol,mollin local 216 if (nmols.lt.maxmol) then
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H A D | dummys.f | 5833 parameter (maxmol=100) 5834 common /mfdatah/ mollin(maxmol) 5843 parameter (maxmol=100) 5844 common /mfdatah/ mollin(maxmol) 5853 parameter (maxmol=100) 5854 common /mfdatah/ mollin(maxmol) 5863 parameter (maxmol=100) 5864 common /mfdatah/ mollin(maxmol) 5873 parameter (maxmol=100) 5874 common /mfdatah/ mollin(maxmol)
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/dports/science/lammps/lammps-stable_29Sep2021/src/MC/ |
H A D | fix_widom.cpp | 791 tagint maxmol = 0; in attempt_molecule_insertion_full() local 792 for (int i = 0; i < atom->nlocal; i++) maxmol = MAX(maxmol,atom->molecule[i]); in attempt_molecule_insertion_full() 794 MPI_Allreduce(&maxmol,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world); in attempt_molecule_insertion_full() 1091 tagint maxmol = 0; in update_gas_atoms_list() local 1092 for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol,molecule[i]); in update_gas_atoms_list() 1094 MPI_Allreduce(&maxmol,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world); in update_gas_atoms_list()
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H A D | fix_gcmc.cpp | 1379 tagint maxmol = 0; in attempt_molecule_insertion() local 1380 for (int i = 0; i < atom->nlocal; i++) maxmol = MAX(maxmol,atom->molecule[i]); in attempt_molecule_insertion() 1382 MPI_Allreduce(&maxmol,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world); in attempt_molecule_insertion() 1986 tagint maxmol = 0; in attempt_molecule_insertion_full() local 1987 for (int i = 0; i < atom->nlocal; i++) maxmol = MAX(maxmol,atom->molecule[i]); in attempt_molecule_insertion_full() 1989 MPI_Allreduce(&maxmol,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world); in attempt_molecule_insertion_full() 2417 tagint maxmol = 0; in update_gas_atoms_list() local 2418 for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol,molecule[i]); in update_gas_atoms_list() 2420 MPI_Allreduce(&maxmol,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world); in update_gas_atoms_list()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/POEMS/ |
H A D | fix_poems.cpp | 200 int maxmol = -1; in FixPOEMS() local 202 if (mask[i] & groupbit) maxmol = MAX(maxmol,molecule[i]); in FixPOEMS() 205 MPI_Allreduce(&maxmol,&itmp,1,MPI_INT,MPI_MAX,world); in FixPOEMS() 206 maxmol = itmp + 1; in FixPOEMS() 208 int *ncount = new int[maxmol]; in FixPOEMS() 209 for (i = 0; i < maxmol; i++) ncount[i] = 0; in FixPOEMS() 214 int *nall = new int[maxmol]; in FixPOEMS() 215 MPI_Allreduce(ncount,nall,maxmol,MPI_INT,MPI_SUM,world); in FixPOEMS() 218 for (i = 0; i < maxmol; i++) in FixPOEMS()
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/dports/science/lammps/lammps-stable_29Sep2021/src/RIGID/ |
H A D | fix_rigid.h | 81 int maxmol; // size of mol2body = max mol-ID variable
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H A D | fix_rigid_small.h | 83 tagint maxmol; // max mol-ID variable
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H A D | fix_rigid.cpp | 190 maxmol = (int) itmp; in FixRigid() 193 memory->create(ncount,maxmol+1,"rigid:ncount"); in FixRigid() 194 for (i = 0; i <= maxmol; i++) ncount[i] = 0; in FixRigid() 199 memory->create(mol2body,maxmol+1,"rigid:mol2body"); in FixRigid() 200 MPI_Allreduce(ncount,mol2body,maxmol+1,MPI_INT,MPI_SUM,world); in FixRigid() 203 for (i = 0; i <= maxmol; i++) in FixRigid() 210 for (i = 0; i <= maxmol; i++) in FixRigid() 2333 if (id <= 0 || id > maxmol) in readfile()
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H A D | fix_rigid_small.cpp | 164 maxmol = -1; in FixRigidSmall() 166 if (mask[i] & groupbit) maxmol = MAX(maxmol,bodyID[i]); in FixRigidSmall() 169 MPI_Allreduce(&maxmol,&itmp,1,MPI_LMP_TAGINT,MPI_MAX,world); in FixRigidSmall() 170 maxmol = itmp; in FixRigidSmall() 2503 if (id <= 0 || id > maxmol) in readfile()
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | fix_rigid.h | 119 int maxmol; // size of mol2body = max mol-ID
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H A D | fix_rigid.cpp | 174 maxmol = -1; in FixRigid() 176 if (mask[i] & groupbit) maxmol = MAX(maxmol,molecule[i]); in FixRigid() 179 MPI_Allreduce(&maxmol,&itmp,1,MPI_INT,MPI_MAX,world); in FixRigid() 180 maxmol = itmp; in FixRigid() 183 memory->create(ncount,maxmol+1,"rigid:ncount"); in FixRigid() 184 for (i = 0; i <= maxmol; i++) ncount[i] = 0; in FixRigid() 189 memory->create(mol2body,maxmol+1,"rigid:mol2body"); in FixRigid() 190 MPI_Allreduce(ncount,mol2body,maxmol+1,MPI_INT,MPI_SUM,world); in FixRigid() 193 for (i = 0; i <= maxmol; i++) in FixRigid() 200 for (i = 0; i <= maxmol; i++) in FixRigid() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/POEMS/ |
H A D | fix_poems.cpp | 176 int maxmol = (int) itmp; in FixPOEMS() local 179 memory->create(ncount,maxmol+1,"rigid:ncount"); in FixPOEMS() 180 for (i = 0; i <= maxmol; i++) ncount[i] = 0; in FixPOEMS() 186 memory->create(nall,maxmol+1,"rigid:ncount"); in FixPOEMS() 187 MPI_Allreduce(ncount,nall,maxmol+1,MPI_INT,MPI_SUM,world); in FixPOEMS() 190 for (i = 0; i <= maxmol; i++) in FixPOEMS()
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/dports/science/lammps/lammps-stable_29Sep2021/src/LATBOLTZ/ |
H A D | fix_lb_rigid_pc_sphere.cpp | 112 int maxmol = (int) itmp; in FixLbRigidPCSphere() local 115 memory->create(ncount,maxmol+1,"rigid:ncount"); in FixLbRigidPCSphere() 116 for (i = 0; i <= maxmol; i++) ncount[i] = 0; in FixLbRigidPCSphere() 122 memory->create(nall,maxmol+1,"rigid:ncount"); in FixLbRigidPCSphere() 123 MPI_Allreduce(ncount,nall,maxmol+1,MPI_LMP_TAGINT,MPI_SUM,world); in FixLbRigidPCSphere() 126 for (i = 0; i <= maxmol; i++) in FixLbRigidPCSphere()
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/dports/science/shelxle/shelxle-1.0.1352/ |
H A D | molecule.h | 677 int maxmols(){return maxmol;}//!< returns the number of fragments (molecules) in maxmols() 678 void newstructure(){maxmol=0;}//!< new structure initialize maxmol to 0 in newstructure() 704 int maxmol; variable
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H A D | molecule.cpp | 5653 for (int i=0; i<maxmol; i++) minMol.append(V3(0,0,0)); in uniqueInCell() 5661 for (int j=0; j<maxmol; j++){ in uniqueInCell() 5673 for (int j=0; j<maxmol; j++){ in uniqueInCell() 5709 for (int j=0; j<maxmol; j++){ in uniqueInCell() 5977 maxmol=1; in sdmcompleter() 5986 asymm[sdm.at(i).a1].molindex=maxmol; in sdmcompleter() 5987 asymm[sdm.at(i).a2].molindex=maxmol; in sdmcompleter() 5996 asymm[nextmol].molindex=(++maxmol); in sdmcompleter() 5999 Fragments=QString("<b>The asymmetric unit contains %1 fragments.</b><br>").arg(maxmol); in sdmcompleter()
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/dports/science/chemtool-devel/chemtool-1.7alpha15/ |
H A D | main.c | 1407 int maxmol; in addto_mysql() local 1439 maxmol=0; in addto_mysql() 1441 maxmol=atoi(row[0]); in addto_mysql() 1461 maxmol++; in addto_mysql() 1462 sprintf(value[0],"%d",maxmol); in addto_mysql() 1471 sprintf(expnam,"%s%d.tmp",dbdir1,maxmol); in addto_mysql() 1473 sprintf(expnam,"%s%d.tmp",dbdir2,maxmol); in addto_mysql() 1500 snprintf (com,255, "checkmol -X %s%d.mol", dbdir1,maxmol); in addto_mysql() 1502 snprintf (com,255, "checkmol -X %s%d.mol", dbdir2,maxmol); in addto_mysql() 1566 sprintf(tmp,"%s%d.mol",dbdir1,maxmol); in addto_mysql() [all …]
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