From 1153c110781fc3add2c22ab2d996e05b0e0b10de Mon Sep 17 00:00:00 2001 From: Samo Penic <samo.penic@gmail.com> Date: Sat, 08 Mar 2014 11:56:00 +0000 Subject: [PATCH] Merged branches polyel with constant volume --- src/io.c | 18 ++++++++++++------ 1 files changed, 12 insertions(+), 6 deletions(-) diff --git a/src/io.c b/src/io.c index 547c51c..aab00bb 100644 --- a/src/io.c +++ b/src/io.c @@ -417,11 +417,11 @@ fprintf(fh," %.17E\t%.17E\t%.17E\t%.17E\t%.17E\t%u\n", vlist->vtx[i]->xk,vlist->vtx[i]->c,vlist->vtx[i]->energy, vlist->vtx[i]->energy_h, vlist->vtx[i]->curvature, 0); - for(j=0;j<vlist->vtx[i]->neigh_no;j++){ + for(j=0;j<vlist->vtx[i]->bond_no;j++){ fprintf(fh," %.17E", vlist->vtx[i]->bond[j]->bond_length_dual); } fprintf(fh,"\n"); - for(j=0;j<vlist->vtx[i]->neigh_no;j++){ + for(j=0;j<vlist->vtx[i]->bond_no;j++){ fprintf(fh," %.17E", vlist->vtx[i]->bond[j]->bond_length); } fprintf(fh,"\n"); @@ -648,12 +648,12 @@ ts_vesicle *parsetape(ts_uint *mcsweeps, ts_uint *inititer, ts_uint *iterations){ - long int nshell=17,ncxmax=60, ncymax=60, nczmax=60, npoly=10, nmono=20; // THIS IS DUE TO CONFUSE BUG! + long int nshell=17,ncxmax=60, ncymax=60, nczmax=60, npoly=10, nmono=20, pswitch=0; // THIS IS DUE TO CONFUSE BUG! char *buf=malloc(255*sizeof(char)); long int brezveze0=1; long int brezveze1=1; long int brezveze2=1; - ts_double xk0=25.0, dmax=1.67,stepsize=0.15,kspring=800.0; + ts_double xk0=25.0, dmax=1.67,stepsize=0.15,kspring=800.0,pressure=0.0; long int iter=1000, init=1000, mcsw=1000; @@ -663,7 +663,9 @@ CFG_SIMPLE_INT("nmono", &nmono), CFG_SIMPLE_FLOAT("dmax", &dmax), CFG_SIMPLE_FLOAT("xk0",&xk0), - CFG_SIMPLE_FLOAT("k_spring",&kspring), + CFG_SIMPLE_INT("pswitch",&pswitch), + CFG_SIMPLE_FLOAT("pressure",&pressure), + CFG_SIMPLE_FLOAT("k_spring",&kspring), CFG_SIMPLE_FLOAT("stepsize",&stepsize), CFG_SIMPLE_INT("nxmax", &ncxmax), CFG_SIMPLE_INT("nymax", &ncymax), @@ -701,12 +703,16 @@ vesicle->nshell=nshell; vesicle->dmax=dmax*dmax; vesicle->bending_rigidity=xk0; + vtx_set_global_values(vesicle); //copies xk0 to every vertex + + vesicle->stepsize=stepsize; vesicle->clist->ncmax[0]=ncxmax; vesicle->clist->ncmax[1]=ncymax; vesicle->clist->ncmax[2]=nczmax; vesicle->clist->max_occupancy=8; - + vesicle->pressure=pressure/vesicle->bending_rigidity; //all energy contributions need to be divided by bending_rigidity! + vesicle->pswitch=pswitch; cfg_free(cfg); free(buf); // fprintf(stderr,"NSHELL=%u\n",vesicle->nshell); -- Gitblit v1.9.3