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#define EXTERN extern
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#include "pcwin.h"
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#include "pcmod.h"
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#include "energies.h"
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#include "bonds_ff.h"
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#include "derivs.h"
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#include "hess.h"
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#include "field.h"
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EXTERN struct t_minim_values {
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int iprint, ndc, nconst;
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float dielc;
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} minim_values;
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int find_bond(int,int);
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void bnd_corr(int,int, int,int,double *);
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double dihdrl(int,int,int,int);
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double deltaks(double,double);
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void ebond()
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{
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/* compute stretching energy */
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int i, it, kt, itype, ktype, classi,classk;
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double xr, yr, zr, rik, rik2, bcorr;
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double dt, dt2, e;
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energies.estr = 0.0F;
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if (minim_values.iprint)
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{
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fprintf(pcmlogfile,"\nBond Terms \n");
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fprintf(pcmlogfile," At1 At2 R BLen Bconst Eb\n");
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}
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for (i=0; i < bonds_ff.nbnd; i++)
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{
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it = bonds_ff.i12[i][0];
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kt = bonds_ff.i12[i][1];
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itype = atom[it].type;
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ktype = atom[kt].type;
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classi = atom[it].tclass;
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classk = atom[kt].tclass;
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bcorr = 0.0;
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if ( atom[it].use || atom[kt].use )
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{
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xr = atom[it].x - atom[kt].x;
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yr = atom[it].y - atom[kt].y;
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zr = atom[it].z - atom[kt].z;
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rik2 = xr*xr + yr*yr + zr*zr;
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rik = sqrt(rik2);
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if (field.type == MM3 && ( (itype ==1 && ktype == 6) || (itype == 6 && ktype ==1) ||
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(classi == 1 && classk == 6) || (classi == 6 && classk == 1) ) )
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bnd_corr(it,kt, itype, ktype, &bcorr);
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dt = rik - (bonds_ff.bl[i] - bcorr);
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dt2 = dt*dt;
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e = units.bndunit *bonds_ff.bk[i]*dt2*
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(1.0 + units.cbnd*dt + units.qbnd*dt2);
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energies.estr += e;
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atom[it].energy += e;
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atom[kt].energy += e;
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if (minim_values.iprint)
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fprintf(pcmlogfile,"Bond: %2s(%-3d) - %2s(%-3d) %-8.3f %-8.3f %-8.3f = %-8.4f\n",atom[it].name,it,atom[kt].name
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,kt, rik, bonds_ff.bl[i]-bcorr, bonds_ff.bk[i],e);
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}
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}
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}
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void ebond1()
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{
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/* compute stretching energy and first derivatives */
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int i, it, kt, itype, ktype, classi,classk;
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double xr, yr, zr, rik, rik2, bcorr;
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double dt, dt2, e, deddt;
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double de,dedx,dedy,dedz;
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energies.estr = 0.0F;
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for (i=0; i <= natom; i++)
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{
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deriv.deb[i][0] = 0.0;
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deriv.deb[i][1] = 0.0;
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deriv.deb[i][2] = 0.0;
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}
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for (i=0; i < bonds_ff.nbnd; i++)
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{
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it = bonds_ff.i12[i][0];
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kt = bonds_ff.i12[i][1];
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itype = atom[it].type;
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ktype = atom[kt].type;
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classi = atom[it].tclass;
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classk = atom[kt].tclass;
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bcorr = 0.0;
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if ( atom[it].use || atom[kt].use )
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{
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xr = atom[it].x - atom[kt].x;
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yr = atom[it].y - atom[kt].y;
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zr = atom[it].z - atom[kt].z;
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rik2 = xr*xr + yr*yr + zr*zr;
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rik = sqrt(rik2);
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if (field.type == MM3 && ( (itype ==1 && ktype == 6) || (itype == 6 && ktype ==1) ||
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(classi == 1 && classk == 6) || (classi == 6 && classk == 1) ) )
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bnd_corr(it,kt, itype, ktype, &bcorr);
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dt = rik - (bonds_ff.bl[i] - bcorr);
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dt2 = dt*dt;
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e = units.bndunit *bonds_ff.bk[i]*dt2*
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(1.0 + units.cbnd*dt + units.qbnd*dt2);
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deddt = 2.0 * units.bndunit * bonds_ff.bk[i] * dt
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* (1.0+1.5*units.cbnd*dt+2.0*units.qbnd*dt2);
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if (rik == 0.0)
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de = 0.0;
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else
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de = deddt/rik;
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dedx = de*xr;
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dedy = de*yr;
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dedz = de*zr;
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energies.estr += e;
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deriv.deb[it][0] += dedx;
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deriv.deb[it][1] += dedy;
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deriv.deb[it][2] += dedz;
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deriv.deb[kt][0] -= dedx;
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deriv.deb[kt][1] -= dedy;
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deriv.deb[kt][2] -= dedz;
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}
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}
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}
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// =============================================
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void ebond2(int ia)
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{
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int j,k,m,ibond;
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double dt,dt2;
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double xr,yr,zr,rik,rik2,deddt,d2eddt2;
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double de,term,termx,termy,termz,d2e[3][3];
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for (m=0; m < MAXIAT; m++)
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{
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if (atom[ia].iat[m]!= 0 && atom[ia].bo[m] != 9)
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{
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ibond = find_bond(ia, atom[ia].iat[m]);
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if (bonds_ff.i12[ibond][0] == ia)
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k = bonds_ff.i12[ibond][1];
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else
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k = bonds_ff.i12[ibond][0];
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xr = atom[ia].x - atom[k].x;
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yr = atom[ia].y - atom[k].y;
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zr = atom[ia].z - atom[k].z;
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rik2 = xr*xr + yr*yr + zr*zr;
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rik = sqrt(rik2);
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dt = rik - bonds_ff.bl[ibond];
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dt2 = dt * dt;
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deddt = 2.0 * units.bndunit * bonds_ff.bk[ibond] * dt
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* (1.0+1.5*units.cbnd*dt+2.0*units.qbnd*dt2);
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d2eddt2 = 2.0 * units.bndunit * bonds_ff.bk[ibond]
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* (1.0+3.0*units.cbnd*dt+6.0*units.qbnd*dt2);
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if (rik2 == 0.0)
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{
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de = 0.0;
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term = 0.0;
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}else
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{
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de = deddt / rik;
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term = (d2eddt2-de) / rik2;
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}
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termx = term * xr;
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termy = term * yr;
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termz = term * zr;
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d2e[0][0] = termx*xr + de;
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d2e[1][0] = termx*yr;
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d2e[2][0] = termx*zr;
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d2e[0][1] = d2e[1][0];
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d2e[1][1] = termy*yr + de;
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d2e[2][1] = termy*zr;
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d2e[0][2] = d2e[2][0];
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d2e[1][2] = d2e[2][1];
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d2e[2][2] = termz*zr + de;
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for (j=0; j < 3; j++)
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{
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hess.hessx[ia][j] += d2e[j][0];
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hess.hessy[ia][j] += d2e[j][1];
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hess.hessz[ia][j] += d2e[j][2];
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hess.hessx[k][j] -= d2e[j][0];
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hess.hessy[k][j] -= d2e[j][1];
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hess.hessz[k][j] -= d2e[j][2];
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}
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}
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}
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}
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/* ------------------------------------------- */
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void bnd_corr(int ia, int ib, int itype, int ktype, double *bcorr)
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{
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// two terms - first O-ia-ib-R
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// then X-O-ia-ib
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// it = carbon, kt = oxygen
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int i, j,k, iatt, jatt, latt,iatype, jatype, iox;
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int it, kt;
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double angle;
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*bcorr = 0.0;
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if (itype == 1)
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{
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it = ia;
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kt = ib;
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} else
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{
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it = ib;
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kt = ia;
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}
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for (i=0; i < MAXIAT; i++)
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{
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if (atom[kt].iat[i] != 0 && atom[kt].iat[i] != it)
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{
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iatt = atom[kt].iat[i];
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iatype = atom[iatt].type;
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for(j=0; j < MAXIAT; j++)
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{
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iox = 0;
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if (atom[it].iat[j] != 0 && atom[it].iat[j] != kt)
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{
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jatt = atom[it].iat[j];
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jatype = atom[jatt].type;
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if (itype == 6 && jatype == 6) iox = 1;
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if (ktype == 6 && iatype == 6) iox = 2;
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if (iox != 0)
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{
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angle = dihdrl(iatt,kt,it,jatt)/radian;
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*bcorr += 0.5* 0.01*(1.0-cos(2.0*angle));
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if (iox == 1)
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{
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for (k = 0 ; k < MAXIAT; k++)
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{
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if (atom[jatt].iat[k] != 0 && atom[jatt].iat[k] != it)
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{
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latt = atom[jatt].iat[k];
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angle = dihdrl(kt,it,jatt,latt)/radian;
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*bcorr += 0.5*0.01*(1.0 - cos(2.0*angle))*(-1.30)+0.005;
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break;
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}
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}
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}
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}
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}
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}
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}
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}
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}
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