Fix in vertexmove. Macro was not working

Samo Penic

2016-05-31 bac0042f1ec44a174741f05b218ddde48108b3f2

Fix in vertexmove. Macro was not working

 src/main.c

@@ -55,7 +55,6 @@
                }
            fclose(fd);
            start_iteration++;
            printf("nucleus coords: %.17e %.17e %.17e\n",vesicle->nucleus_center[0], vesicle->nucleus_center[1], vesicle->nucleus_center[2]);
        }
        else
            ts_fprintf(stdout,"No .status file. The iteration count will start from 0");
@@ -123,6 +122,7 @@
        }
        }
    }
            //printf("nucleus coords: %.17e %.17e %.17e\n",vesicle->nucleus_center[0], vesicle->nucleus_center[1], vesicle->nucleus_center[2]);

    run_simulation(vesicle, tape->mcsweeps, tape->inititer, tape->iterations, start_iteration);
    write_master_xml_file(command_line_args.output_fullfilename);

 src/tape

@@ -42,9 +42,9 @@
####### Nucleus (inside the vesicle) ###########
# Radius of an impenetrable hard sphere inside the vesicle
R_nucleus=0
R_nucleusX=2.0
R_nucleusY=6.0
R_nucleusZ=2.0
R_nucleusX=6.0
R_nucleusY=12.0
R_nucleusZ=6.0
#######  Cell definitions ############
nxmax=60
nymax=60
@@ -54,7 +54,7 @@
####### Program Control ############
#how many MC sweeps between subsequent records of states to disk
#200000
mcsweeps=20
mcsweeps=200
#how many initial mcsweeps*inititer MC sweeps before recording to disk?
#2
inititer=0

 src/vertexmove.c

@@ -72,21 +72,23 @@

// TODO: Maybe faster if checks only nucleus-neighboring cells
// Nucleus penetration check:
#define SQ(x) x*x
//#define SQ(x) x*x
if(vesicle->R_nucleus>0.0){
    if (SQ(vtx->x-vesicle->nucleus_center[0])+ SQ(vtx->y-vesicle->nucleus_center[1]) + SQ(vtx->z-vesicle->nucleus_center[2]) < vesicle->R_nucleus){
    if ((vtx->x-vesicle->nucleus_center[0])*(vtx->x-vesicle->nucleus_center[0])+ (vtx->y-vesicle->nucleus_center[1])*(vtx->y-vesicle->nucleus_center[1]) + (vtx->z-vesicle->nucleus_center[2])*(vtx->z-vesicle->nucleus_center[2]) < vesicle->R_nucleus){
        vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
        return TS_FAIL;
    }
} else if(vesicle->R_nucleusX>0.0){
//    fprintf(stderr,"DEBUG, (Rx, Ry,Rz)^2=(%f,%f,%f)\n",vesicle->R_nucleusX, vesicle->R_nucleusY, vesicle->R_nucleusZ);
    if (SQ(vtx->x-vesicle->nucleus_center[0])/vesicle->R_nucleusX + SQ(vtx->y-vesicle->nucleus_center[1])/vesicle->R_nucleusY + SQ(vtx->z-vesicle->nucleus_center[2])/vesicle->R_nucleusZ < 1.0){
//    if (SQ(vtx->x-vesicle->nucleus_center[0])/vesicle->R_nucleusX + SQ(vtx->y-vesicle->nucleus_center[1])/vesicle->R_nucleusY + SQ(vtx->z-vesicle->nucleus_center[2])/vesicle->R_nucleusZ < 1.0){
    if ((vtx->x-vesicle->nucleus_center[0])*(vtx->x-vesicle->nucleus_center[0])/vesicle->R_nucleusX + (vtx->y-vesicle->nucleus_center[1])*(vtx->y-vesicle->nucleus_center[1])/vesicle->R_nucleusY + (vtx->z-vesicle->nucleus_center[2])*(vtx->z-vesicle->nucleus_center[2])/vesicle->R_nucleusZ < 1.0){
//    if (SQ(vtx->x)/vesicle->R_nucleusX + SQ(vtx->y)/vesicle->R_nucleusY + SQ(vtx->z)/vesicle->R_nucleusZ < 1.0){
        vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
        return TS_FAIL;
    }

}
#undef SQ
//#undef SQ
//self avoidance check with distant vertices
    cellidx=vertex_self_avoidance(vesicle, vtx);
    //check occupation number