X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.c;h=08ce4faf70518302c84462bba793370b74a0fcd2;hb=a198ee2eb93c0f14bdaea14722f4d98e5890935f;hp=ddfb3c6c707de47598d4f428f51167158cb7ff1f;hpb=4c2140b0f76fb191bdd9b9c2a329877eb0aae531;p=physik%2Fposic.git diff --git a/potentials/albe.c b/potentials/albe.c index ddfb3c6..08ce4fa 100644 --- a/potentials/albe.c +++ b/potentials/albe.c @@ -24,6 +24,12 @@ int albe_mult_set_params(t_moldyn *moldyn,int element1,int element2) { t_albe_mult_params *p; + // set cutoff before parameters (actually only necessary for some pots) + if(moldyn->cutoff==0.0) { + printf("[albe] WARNING: no cutoff!\n"); + return -1; + } + /* alloc mem for potential parameters */ moldyn->pot_params=malloc(sizeof(t_albe_mult_params)); if(moldyn->pot_params==NULL) { @@ -90,6 +96,15 @@ int albe_mult_set_params(t_moldyn *moldyn,int element1,int element2) { p->S2[0]=p->S[0]*p->S[0]; p->S2[1]=p->S[1]*p->S[1]; p->S2mixed=p->Smixed*p->Smixed; + p->c2[0]=p->c[0]*p->c[0]; + p->c2[1]=p->c[1]*p->c[1]; + p->c2_mixed=p->c_mixed*p->c_mixed; + p->d2[0]=p->d[0]*p->d[0]; + p->d2[1]=p->d[1]*p->d[1]; + p->d2_mixed=p->d_mixed*p->d_mixed; + p->c2d2[0]=p->c2[0]/p->d2[0]; + p->c2d2[1]=p->c2[1]/p->d2[1]; + p->c2d2_m=p->c2_mixed/p->d2_mixed; printf("[albe] mult parameter info:\n"); printf(" S (A) | %f | %f | %f\n",p->S[0],p->S[1],p->Smixed); @@ -349,7 +364,7 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) { v3_add(&(aj->f),&(aj->f),&force); /* virial */ - virial_calc(aj,&force,&(exchange->dist_ij)); + virial_calc(ai,&force,&(exchange->dist_ij)); #ifdef DEBUG if(moldyn->time>DSTART&&moldyn->timetime>DSTART&&moldyn->timef),&(ai->f),&force); - /* virial */ - virial_calc(ai,&force,&dist_ij); - /* derivative wrt k */ v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik v3_scale(&tmp,&dcosdrk,fcdg); @@ -501,13 +516,13 @@ if(moldyn->time>DSTART&&moldyn->timef),&(ai->f),&force); - /* virial */ - virial_calc(ai,&force,&dist_ik); - /* increase k counter */ exchange->kcount++;