error->all(FLERR,"Invalid atom types in pair_write command");intn = atoi(arg[2]);intstyle;if(strcmp(arg[3],"r") ==0) style = RLINEAR;elseif(strcmp(arg[3],"rsq") ==0) style = RSQ;elseif(strcmp(arg[3],"bitmap") ==0) style = BMP;elseerror->all(FLERR,"Invalid style ...
k =3;break;case6:if(ewald_mix==GEOMETRIC) { k =1;break; }elseif(ewald_mix==ARITHMETIC) { k =2;break; }sprintf(str,"%s pair_style %s", KSPACE_MIX, force->pair_style); error->all(FLERR,str);default:sprintf(str,"%s pair_style %s", KSPACE_ORDER, force->pair_style); error->...
pair style --- */ void PairBornCoulWolf::init_style() { if (!atom->q_flag) error->all(FLERR,"Pair style born/coul/wolf requires atom attribute q"); neighbor->request(this,instance_me); cut_coulsq = cut_coul * cut_coul; } /* --- init for one type pair ...
pair style --- */ void PairLJGromacsCoulGromacs::init_style() { if (!atom->q_flag) error->all(FLERR, "Pair style lj/gromacs/coul/gromacs requires atom attribute q"); neighbor->request(this,instance_me); cut_lj_innersq = cut_lj_inner * cut_lj_inner; cut_ljsq = cut_lj * ...
pair style --- */ void PairBuckCoulCut::init_style() { if (!atom->q_flag) error->all(FLERR,"Pair style buck/coul/cut requires atom attribute q"); neighbor->request(this,instance_me); } /* --- init for one type pair i,j and corresponding j,i ---...