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Searched refs:maxmol (Results 1 – 25 of 27) sorted by relevance

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/dports/science/smoldyn/smoldyn-2.67/source/Smoldyn/
H A Dsmolboxes.c160 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()
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H A Dsmolcmd.c2554 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()
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H A Dsmoldyn.h584 int* maxmol; // allocated size of live lists [ll] member
620 int* maxmol; // allocated size of live lists [ll] member
H A Dsmolsurface.c950 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dreplicate.cpp96 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()
H A Dcreate_atoms.cpp463 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()
H A Dread_data.cpp328 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()
/dports/biology/molden/molden5.8/
H A Drdmolf.f1024 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
H A Drdorca.f184 common /mfdata/ nmols,imol,iendmf,ielin,maxmol,mollin local
208 if (nmols.lt.maxmol) then
H A Drdqchm.f184 common /mfdata/ nmols,imol,iendmf,ielin,maxmol,mollin local
216 if (nmols.lt.maxmol) then
H A Ddummys.f5833 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)
/dports/science/lammps/lammps-stable_29Sep2021/src/MC/
H A Dfix_widom.cpp791 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()
H A Dfix_gcmc.cpp1379 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()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/POEMS/
H A Dfix_poems.cpp200 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/RIGID/
H A Dfix_rigid.h81 int maxmol; // size of mol2body = max mol-ID variable
H A Dfix_rigid_small.h83 tagint maxmol; // max mol-ID variable
H A Dfix_rigid.cpp190 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()
H A Dfix_rigid_small.cpp164 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()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dfix_rigid.h119 int maxmol; // size of mol2body = max mol-ID
H A Dfix_rigid.cpp174 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/POEMS/
H A Dfix_poems.cpp176 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/LATBOLTZ/
H A Dfix_lb_rigid_pc_sphere.cpp112 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()
/dports/science/shelxle/shelxle-1.0.1352/
H A Dmolecule.h677 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
H A Dmolecule.cpp5653 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()
/dports/science/chemtool-devel/chemtool-1.7alpha15/
H A Dmain.c1407 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()
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