still: moldyn.c:1236: error: parse error at end of input - :/

diff --git a/moldyn.c b/moldyn.c
index c0b99eb70f72e6e103fecaa5157ce5679573e4b4..00a9ed9d48d1e24ada50149b06a02284a9b05a1b 100644 (file)
--- a/moldyn.c
+++ b/moldyn.c
@@ -51,12 +51,12 @@ int moldyn_shutdown(t_moldyn *moldyn) {
 
 int set_int_alg(t_moldyn *moldyn,u8 algo) {
 
-       switch(alg) {
-               case 'MOLDYN_INTEGRATE_VERLET':
+       switch(algo) {
+               case MOLDYN_INTEGRATE_VERLET:
                        moldyn->integrate=velocity_verlet;
                        break;
                default:
-                       printf("unknown integration algorithm: %02x\",alg);
+                       printf("unknown integration algorithm: %02x\n",algo);
                        return -1;
        }
 
@@ -106,25 +106,26 @@ int set_pbc(t_moldyn *moldyn,u8 x,u8 y,u8 z) {
        return 0;
 }
 
-int set_potential(t_moldyn *moldyn,u8 type,(int *)(func),void *params) {
+int set_potential1b(t_moldyn *moldyn,pf_func1b func,void *params) {
 
-       switch(type) {
-               case MOLDYN_1BP:
-                       moldyn->pf_func1b=func;
-                       moldyn->pot1b_params=params;
-                       break;
-               case MOLDYN_2BP:
-                       moldyn->pf_func2b=func;
-                       moldyn->pot2b_params=params;
-                       break;
-               case MOLDYN_3BP:
-                       moldyn->pf_func3b=func;
-                       moldyn->pot3b_params=params;
-                       break;
-               default:
-                       printf("unknown potential type: %02x\n",type);
-                       return -1;
-       }
+       moldyn->func1b=func;
+       moldyn->pot1b_params=params;
+
+       return 0;
+}
+
+int set_potential2b(t_moldyn *moldyn,pf_func2b func,void *params) {
+
+       moldyn->func2b=func;
+       moldyn->pot2b_params=params;
+
+       return 0;
+}
+
+int set_potential3b(t_moldyn *moldyn,pf_func3b func,void *params) {
+
+       moldyn->func3b=func;
+       moldyn->pot3b_params=params;
 
        return 0;
 }
@@ -139,7 +140,7 @@ int moldyn_set_log(t_moldyn *moldyn,u8 type,char *fb,int timer) {
                                perror("[moldyn] efd open");
                                return moldyn->efd;
                        }
-                       dprintf("# moldyn total energy log file\n");
+                       dprintf(moldyn->efd,"# total energy log file\n");
                        break;
                case LOG_TOTAL_MOMENTUM:
                        moldyn->mwrite=timer;
@@ -148,7 +149,7 @@ int moldyn_set_log(t_moldyn *moldyn,u8 type,char *fb,int timer) {
                                perror("[moldyn] mfd open");
                                return moldyn->mfd;
                        }
-                       dprintf("# moldyn total momentum log file\n");
+                       dprintf(moldyn->efd,"# total momentum log file\n");
                        break;
                case SAVE_STEP:
                        moldyn->swrite=timer;
@@ -353,9 +354,14 @@ double get_e_pot(t_moldyn *moldyn) {
        return moldyn->energy;
 }
 
+double update_e_kin(t_moldyn *moldyn) {
+
+       return(get_e_kin(moldyn));
+}
+
 double get_total_energy(t_moldyn *moldyn) {
 
-       return(get_e_kin(moldyn)+get_e_pot(moldyn));
+       return(moldyn->ekin+moldyn->energy);
 }
 
 t_3dvec get_total_p(t_moldyn *moldyn) {
@@ -367,7 +373,7 @@ t_3dvec get_total_p(t_moldyn *moldyn) {
        atom=moldyn->atom;
 
        v3_zero(&p_total);
-       for(i=0;i<count;i++) {
+       for(i=0;i<moldyn->count;i++) {
                v3_scale(&p,&(atom[i].v),atom[i].mass);
                v3_add(&p_total,&p_total,&p);
        }
@@ -401,9 +407,6 @@ int link_cell_init(t_moldyn *moldyn) {
 
        lc=&(moldyn->lc);
 
-       /* list log fd */
-       lc->listfd=open("/dev/null",O_WRONLY);
-
        /* partitioning the md cell */
        lc->nx=moldyn->dim.x/moldyn->cutoff;
        lc->x=moldyn->dim.x/lc->nx;
@@ -418,8 +421,7 @@ int link_cell_init(t_moldyn *moldyn) {
        printf("initializing linked cells (%d)\n",lc->cells);
 
        for(i=0;i<lc->cells;i++)
-               //list_init(&(lc->subcell[i]),1);
-               list_init(&(lc->subcell[i]));
+               list_init(&(lc->subcell[i]),1);
 
        link_cell_update(moldyn);
        
@@ -443,7 +445,7 @@ int link_cell_update(t_moldyn *moldyn) {
        for(i=0;i<lc->cells;i++)
                list_destroy(&(moldyn->lc.subcell[i]));
        
-       for(count=0;count<moedyn->count;count++) {
+       for(count=0;count<moldyn->count;count++) {
                i=(atom[count].r.x+(moldyn->dim.x/2))/lc->x;
                j=(atom[count].r.y+(moldyn->dim.y/2))/lc->y;
                k=(atom[count].r.z+(moldyn->dim.z/2))/lc->z;
@@ -522,8 +524,6 @@ int link_cell_shutdown(t_moldyn *moldyn) {
        for(i=0;i<lc->nx*lc->ny*lc->nz;i++)
                list_shutdown(&(moldyn->lc.subcell[i]));
 
-       if(lc->listfd) close(lc->listfd);
-
        return 0;
 }
 
@@ -533,7 +533,7 @@ int moldyn_add_schedule(t_moldyn *moldyn,int runs,double tau) {
        void *ptr;
        t_moldyn_schedule *schedule;
 
-       schedule=moldyn->schedule;
+       schedule=&(moldyn->schedule);
        count=++(schedule->content_count);
 
        ptr=realloc(moldyn->schedule.runs,count*sizeof(int));
@@ -572,12 +572,15 @@ int moldyn_set_schedule_hook(t_moldyn *moldyn,void *hook,void *hook_params) {
 int moldyn_integrate(t_moldyn *moldyn) {
 
        int i,sched;
-       unsigned int e,m,s,d,v;
+       unsigned int e,m,s,v;
        t_3dvec p;
+       t_moldyn_schedule *schedule;
 
        int fd;
        char fb[128];
 
+       schedule=&(moldyn->schedule);
+
        /* initialize linked cell method */
        link_cell_init(moldyn);
 
@@ -585,7 +588,6 @@ int moldyn_integrate(t_moldyn *moldyn) {
        e=moldyn->ewrite;
        m=moldyn->mwrite;
        s=moldyn->swrite;
-       d=moldyn->dwrite;
        v=moldyn->vwrite;
 
        if(!(moldyn->lvstat&MOLDYN_LVSTAT_INITIALIZED)) {
@@ -598,14 +600,17 @@ int moldyn_integrate(t_moldyn *moldyn) {
        moldyn->cutoff_square=moldyn->cutoff*moldyn->cutoff;
 
        /* calculate initial forces */
-       moldyn->potential_force_function(moldyn);
+       potential_force_calc(moldyn);
+
+       /* zero absolute time */
+       moldyn->time=0.0;
 
        for(sched=0;sched<moldyn->schedule.content_count;sched++) {
 
-               /* setting amont of runs and finite time step size */
+               /* setting amount of runs and finite time step size */
                moldyn->tau=schedule->tau[sched];
                moldyn->tau_square=moldyn->tau*moldyn->tau;
-               moldyn->timesteps=schedule->runs[sched];
+               moldyn->time_steps=schedule->runs[sched];
 
        /* integration according to schedule */
 
@@ -614,18 +619,23 @@ int moldyn_integrate(t_moldyn *moldyn) {
                /* integration step */
                moldyn->integrate(moldyn);
 
+               /* increase absolute time */
+               moldyn->time+=moldyn->tau;
+
                /* check for log & visualization */
                if(e) {
                        if(!(i%e))
                                dprintf(moldyn->efd,
-                                       "%.15f %.45f\n",i*moldyn->tau,
+                                       "%.15f %.45f %.45f %.45f\n",
+                                       moldyn->time,update_e_kin(moldyn),
+                                       moldyn->energy,
                                        get_total_energy(moldyn));
                }
                if(m) {
                        if(!(i%m)) {
-                               p=get_total_p(moldyn->atom,moldyn->count);
+                               p=get_total_p(moldyn);
                                dprintf(moldyn->mfd,
-                                       "%.15f %.45f\n",i*moldyn->tau,
+                                       "%.15f %.45f\n",moldyn->time,
                                        v3_norm(&p));
                        }
                }
@@ -718,13 +728,12 @@ printf("done\n");
 
 int potential_force_calc(t_moldyn *moldyn) {
 
-       int i,count;
-       t_atom *atom;
+       int i,j,k,count;
+       t_atom *atom,*btom,*ktom;
        t_linkcell *lc;
        t_list neighbour[27];
-       t_list *this;
-       double u;
-       u8 bc,bc3;
+       t_list *this,*thisk,*neighbourk;
+       u8 bc,bck;
        int countn,dnlc;
 
        count=moldyn->count;
@@ -741,7 +750,7 @@ int potential_force_calc(t_moldyn *moldyn) {
 
                /* single particle potential/force */
                if(atom[i].attr&ATOM_ATTR_1BP)
-                       moldyn->pf_func1b(moldyn,&(atom[i]));
+                       moldyn->func1b(moldyn,&(atom[i]));
 
                /* 2 body pair potential/force */
                if(atom[i].attr&(ATOM_ATTR_2BP|ATOM_ATTR_3BP)) {
@@ -773,10 +782,10 @@ int potential_force_calc(t_moldyn *moldyn) {
 
                                        if((btom->attr&ATOM_ATTR_2BP)&
                                           (atom[i].attr&ATOM_ATTR_2BP))
-                                               moldyn->pf_func2b(moldyn,
-                                                                 &(atom[i]),
-                                                                 btom,
-                                                                 bc);
+                                               moldyn->func2b(moldyn,
+                                                              &(atom[i]),
+                                                              btom,
+                                                              bc);
 
                                        /* 3 body potential/force */
 
@@ -813,10 +822,12 @@ int potential_force_calc(t_moldyn *moldyn) {
                        if(ktom==&(atom[i]))
                                continue;
 
-                       moldyn->pf_func3b(moldyn,&(atom[i]),btom,ktom,bck);
+                       moldyn->func3b(moldyn,&(atom[i]),btom,ktom,bck);
 
                                                } while(list_next(thisk)!=\
                                                        L_NO_NEXT_ELEMENT);
+
+                                       }
                                        
                                } while(list_next(this)!=L_NO_NEXT_ELEMENT);
                        }
@@ -833,20 +844,26 @@ int potential_force_calc(t_moldyn *moldyn) {
 int check_per_bound(t_moldyn *moldyn,t_3dvec *a) {
        
        double x,y,z;
+       t_3dvec *dim;
+
+       dim=&(moldyn->dim);
 
        x=0.5*dim->x;
        y=0.5*dim->y;
        z=0.5*dim->z;
 
-       if(moldyn->MOLDYN_ATTR_PBX)
+       if(moldyn->status&MOLDYN_STAT_PBX) {
                if(a->x>=x) a->x-=dim->x;
                else if(-a->x>x) a->x+=dim->x;
-       if(moldyn->MOLDYN_ATTR_PBY)
+       }
+       if(moldyn->status&MOLDYN_STAT_PBY) {
                if(a->y>=y) a->y-=dim->y;
                else if(-a->y>y) a->y+=dim->y;
-       if(moldyn->MOLDYN_ATTR_PBZ)
+       }
+       if(moldyn->status&MOLDYN_STAT_PBZ) {
                if(a->z>=z) a->z-=dim->z;
                else if(-a->z>z) a->z+=dim->z;
+       }
 
        return 0;
 }
@@ -858,7 +875,7 @@ int check_per_bound(t_moldyn *moldyn,t_3dvec *a) {
 
 /* harmonic oscillator potential and force */
 
-int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc)) {
+int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
        t_ho_params *params;
        t_3dvec force,distance;
@@ -869,7 +886,7 @@ int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc)) {
        sc=params->spring_constant;
        equi_dist=params->equilibrium_distance;
 
-       v3_sub(&distance,&(ai->r),&(aj->r);
+       v3_sub(&distance,&(ai->r),&(aj->r));
        
        v3_per_bound(&distance,&(moldyn->dim));
        if(bc) check_per_bound(moldyn,&distance);
@@ -890,10 +907,10 @@ int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
        t_lj_params *params;
        t_3dvec force,distance;
-       double d,h1,h2,u;
+       double d,h1,h2;
        double eps,sig6,sig12;
 
-       params=moldyn->pot_params;
+       params=moldyn->pot2b_params;
        eps=params->epsilon4;
        sig6=params->sigma6;
        sig12=params->sigma12;
@@ -960,12 +977,17 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
        t_tersoff_mult_params *params;
        t_tersoff_exchange *exchange;
-       t_3dvec dist_ij;
+       t_3dvec dist_ij,force;
        double d_ij;
-       double A,B,R,S,lambda;
+       double A,B,R,S,lambda,mu;
+       double f_r,df_r;
+       double f_c,df_c;
        int num;
+       double s_r;
+       double arg;
+       double scale;
 
-       params=moldyn->pot_params;
+       params=moldyn->pot2b_params;
        num=ai->bnum;
        exchange=&(params->exchange);
 
@@ -992,7 +1014,8 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
                lambda=params->lambda[num];
                /* more constants depending of atoms i and j, needed in 3bp */
                params->exchange.B=&(params->B[num]);
-               params->exchange.mu=params->mu[num];
+               params->exchange.mu=&(params->mu[num]);
+               mu=params->mu[num];
                params->exchange.chi=1.0;
        }
        else {
@@ -1003,6 +1026,7 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
                /* more constants depending of atoms i and j, needed in 3bp */
                params->exchange.B=&(params->Bmixed);
                params->exchange.mu=&(params->mu_m);
+               mu=params->mu_m;
                params->exchange.chi=params->chi;
        }
 
@@ -1014,7 +1038,7 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
        if(d_ij>S)
                return 0;
 
-       f_r=A*exp(-lamda*d_ij);
+       f_r=A*exp(-lambda*d_ij);
        df_r=-lambda*f_r/d_ij;
 
        /* f_a, df_a calc + save for 3bp use */
@@ -1029,9 +1053,9 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
        }
        else {
                s_r=S-R;
-               arg=PI*(d_ij-R)/s_r;
+               arg=M_PI*(d_ij-R)/s_r;
                f_c=0.5+0.5*cos(arg);
-               df_c=-0.5*sin(arg)*(PI/(s_r*d_ij));
+               df_c=-0.5*sin(arg)*(M_PI/(s_r*d_ij));
                scale=df_c*f_r+df_r*f_c;
                v3_scale(&force,&dist_ij,scale);
        }
@@ -1060,15 +1084,24 @@ int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
        t_3dvec dist_ij,dist_ik,dist_jk;
        t_3dvec temp,force;
        double R,S,s_r;
-       double d_ij,d_ik,d_jk;
+       double d_ij,d_ij2,d_ik,d_jk;
        double f_c,df_c,b_ij,f_a,df_a;
-       double n,c,d,h,neta,betan,betan_1;
+       double f_c_ik,df_c_ik,arg;
+       double scale;
+       double chi;
+       double n,c,d,h,beta,betan;
+       double c2,d2,c2d2;
+       double numer,denom;
        double theta,cos_theta,sin_theta;
+       double d_theta,d_theta1,d_theta2;
+       double h_cos,h_cos2,d2_h_cos2;
+       double frac1,bracket1,bracket2,bracket2_n_1,bracket2_n;
+       double bracket3,bracket3_pow_1,bracket3_pow;
        int num;
 
-       params=moldyn->pot_params;
+       params=moldyn->pot3b_params;
        num=ai->bnum;
-       exchange=params->exchange;
+       exchange=&(params->exchange);
 
        if(!(exchange->run3bp))
                return 0;
@@ -1098,7 +1131,7 @@ int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
         */
 
        
-       v3_sub(&dist_ik,&(aj->i),&(ak->r));
+       v3_sub(&dist_ik,&(ai->r),&(ak->r));
        if(bc) check_per_bound(moldyn,&dist_ik);
        d_ik=v3_norm(&dist_ik);
 
@@ -1123,9 +1156,9 @@ int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
        }
        else {
                s_r=S-R;
-               arg=PI*(d_ik-R)/s_r;
+               arg=M_PI*(d_ik-R)/s_r;
                f_c_ik=0.5+0.5*cos(arg);
-               df_c_ik=-0.5*sin(arg)*(PI/(s_r*d_ik));
+               df_c_ik=-0.5*sin(arg)*(M_PI/(s_r*d_ik));
        }
        
        v3_sub(&dist_jk,&(aj->r),&(ak->r));
@@ -1146,7 +1179,7 @@ int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
        denom=2*d_ij*d_ik;
        cos_theta=numer/denom;
        sin_theta=sqrt(1.0-(cos_theta*cos_theta));
-       theta=arccos(cos_theta);
+       theta=acos(cos_theta);
        d_theta=(-1.0/sqrt(1.0-cos_theta*cos_theta))/(denom*denom);
        d_theta1=2*denom-numer*2*d_ik/d_ij;
        d_theta2=2*denom-numer*2*d_ij/d_ik;
@@ -1171,12 +1204,12 @@ int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
        b_ij=chi*bracket3_pow;
 
        /* derivation of theta */
-       v3_scale(&force,&dist_ij,d1_theta);
+       v3_scale(&force,&dist_ij,d_theta1);
        v3_scale(&temp,&dist_ik,d_theta2);
        v3_add(&force,&force,&temp);
 
        /* part 1 of derivation of b_ij */
-       v3_scale(&force,sin_theta*2*h_cos*f_c_ik*frac1);
+       v3_scale(&force,&force,sin_theta*2*h_cos*f_c_ik*frac1);
 
        /* part 2 of derivation of b_ij */
        v3_scale(&temp,&dist_ik,df_c_ik*bracket1);

diff --git a/moldyn.h b/moldyn.h
index dafd86cb67d415636833bafc147d860dd595850f..ae133f70ad0cefff622feb37ce123adb1b50cc2e 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -70,11 +70,12 @@ typedef struct s_moldyn {
        t_3dvec dim;            /* dimensions of the simulation volume */
 
        /* potential force function and parameter pointers */
-       int (*pf_func1b)(struct s_moldyn *,t_atom *);
+       int (*func1b)(struct s_moldyn *moldyn,t_atom *ai);
        void *pot1b_params;
-       int (*pf_func2b)(struct s_moldyn *,t_atom *,t_atom *);
+       int (*func2b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
        void *pot2b_params;
-       int (*pf_func3b)(struct s_moldyn *,t_atom *,t_atom *,t_atom *);
+       int (*func3b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,
+                     u8 bck);
        void *pot3b_params;
        //int (*potential_force_function)(struct s_moldyn *moldyn);
 
@@ -93,6 +94,7 @@ typedef struct s_moldyn {
        int (*integrate)(struct s_moldyn *moldyn);
        int time_steps;         /* amount of iterations */
        double tau;             /* delta t */
+       double time;            /* absolute time */
        double tau_square;      /* delta t squared */
        double elapsed;         /* total elapsed time */
 
@@ -163,6 +165,7 @@ typedef struct s_lj_params {
 /* tersoff exchange structure to exchange 2bp and 3bp calculated values */
 typedef struct s_tersoff_exchange {
        double f_c,df_c;
+       double f_a,df_a;
 
        t_3dvec dist_ij;
        double d_ij;
@@ -211,7 +214,7 @@ typedef struct s_tersoff_mult_params {
        double h[2];
 
        t_tersoff_exchange exchange;    /* exchange between 2bp and 3bp calc */
-} t_tersoff_params;
+} t_tersoff_mult_params;
 
 
 
@@ -235,10 +238,10 @@ typedef struct s_tersoff_mult_params {
 #define MOLDYN_POTENTIAL_LJ            0x01
 #define MOLDYN_POTENTIAL_TM            0x02
 
-#define MOLDYN_SET_POTENTIAL           0x00
-#define MOLDYN_SET_TEMPERATURE         0x01
-#define MOLDYN_SET_
-#define MOLDYN_SET_
+#define LOG_TOTAL_ENERGY               0x01
+#define LOG_TOTAL_MOMENTUM             0x02
+#define SAVE_STEP                      0x04
+#define VISUAL_STEP                    0x08
 
 #define TRUE                           1
 #define FALSE                          0
@@ -271,6 +274,10 @@ typedef struct s_tersoff_mult_params {
  *
  */
 
+typedef int (*pf_func1b)(t_moldyn *,t_atom *ai);
+typedef int (*pf_func2b)(t_moldyn *,t_atom *,t_atom *,u8 bc);
+typedef int (*pf_func3b)(t_moldyn *,t_atom *,t_atom *,t_atom *,u8 bc);
+
 int moldyn_init(t_moldyn *moldyn,int argc,char **argv);
 int moldyn_shutdown(t_moldyn *moldyn);
 
@@ -279,10 +286,12 @@ int set_cutoff(t_moldyn *moldyn,double cutoff);
 int set_temperature(t_moldyn *moldyn,double t);
 int set_dim(t_moldyn *moldyn,double x,double y,double z,u8 visualize);
 int set_pbc(t_moldyn *moldyn,u8 x,u8 y,u8 z);
-int set_potential(t_moldyn *moldyn,u8 type,(int *)(func),void *params);
+int set_potential1b(t_moldyn *moldyn,pf_func1b func,void *params);
+int set_potential2b(t_moldyn *moldyn,pf_func2b func,void *params);
+int set_potential3b(t_moldyn *moldyn,pf_func3b func,void *params);
 
 int moldyn_set_log(t_moldyn *moldyn,u8 type,char *fb,int timer);
-nt moldyn_log_shutdown(t_moldyn *moldyn);
+int moldyn_log_shutdown(t_moldyn *moldyn);
 
 int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
                    u8 attr,u8 bnum,int a,int b,int c);
@@ -313,7 +322,7 @@ int velocity_verlet(t_moldyn *moldyn);
 
 int potential_force_calc(t_moldyn *moldyn);
 int check_per_bound(t_moldyn *moldyn,t_3dvec *a);
-int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_Atom *aj,u8 bc);
+int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int tersoff_mult_1bp(t_moldyn *moldyn,t_atom *ai);
 int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);