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39 collection of in-line ready operations:
41 lookup-table optimized scalar operations:
42 real gmx_invsqrt(real x)
43 void vecinvsqrt(real in[],real out[],int n)
44 void vecrecip(real in[],real out[],int n)
49 void rvec_add(const rvec a,const rvec b,rvec c) c = a + b
50 void dvec_add(const dvec a,const dvec b,dvec c) c = a + b
51 void ivec_add(const ivec a,const ivec b,ivec c) c = a + b
52 void rvec_inc(rvec a,const rvec b) a += b
53 void dvec_inc(dvec a,const dvec b) a += b
54 void ivec_inc(ivec a,const ivec b) a += b
55 void rvec_sub(const rvec a,const rvec b,rvec c) c = a - b
56 void dvec_sub(const dvec a,const dvec b,dvec c) c = a - b
57 void rvec_dec(rvec a,rvec b) a -= b
58 void copy_rvec(const rvec a,rvec b) b = a (reals)
59 void copy_dvec(const dvec a,dvec b) b = a (reals)
60 void copy_ivec(const ivec a,ivec b) b = a (integers)
61 void ivec_sub(const ivec a,const ivec b,ivec c) c = a - b
62 void svmul(real a,rvec v1,rvec v2) v2 = a * v1
63 void dsvmul(double a,dvec v1,dvec v2) v2 = a * v1
64 void clear_rvec(rvec a) a = 0
65 void clear_dvec(dvec a) a = 0
66 void clear_ivec(rvec a) a = 0
67 void clear_rvecs(int n,rvec v[])
68 real iprod(rvec a,rvec b) = a . b (inner product)
69 double diprod(dvec a,dvec b) = a . b (inner product)
70 real iiprod(ivec a,ivec b) = a . b (integers)
71 real norm2(rvec a) = | a |^2 ( = x*y*z )
72 double dnorm2(dvec a) = | a |^2 ( = x*y*z )
73 real norm(rvec a) = | a |
74 double dnorm(dvec a) = | a |
75 void cprod(rvec a,rvec b,rvec c) c = a x b (cross product)
76 void dprod(rvec a,rvec b,rvec c) c = a x b (cross product)
77 void dprod(rvec a,rvec b,rvec c) c = a * b (direct product)
78 real cos_angle(rvec a,rvec b)
79 real cos_angle_no_table(rvec a,rvec b)
80 real distance2(rvec v1, rvec v2) = | v2 - v1 |^2
81 void unitv(rvec src,rvec dest) dest = src / |src|
82 void unitv_no_table(rvec src,rvec dest) dest = src / |src|
84 matrix (3x3) operations:
85 ! indicates that dest should not be the same as a, b or src
86 the _ur0 varieties work on matrices that have only zeros
87 in the upper right part, such as box matrices, these varieties
88 could produce less rounding errors, not due to the operations themselves,
89 but because the compiler can easier recombine the operations
90 void copy_mat(matrix a,matrix b) b = a
91 void clear_mat(matrix a) a = 0
92 void mmul(matrix a,matrix b,matrix dest) ! dest = a . b
93 void mmul_ur0(matrix a,matrix b,matrix dest) dest = a . b
94 void transpose(matrix src,matrix dest) ! dest = src*
95 void tmmul(matrix a,matrix b,matrix dest) ! dest = a* . b
96 void mtmul(matrix a,matrix b,matrix dest) ! dest = a . b*
97 real det(matrix a) = det(a)
98 void m_add(matrix a,matrix b,matrix dest) dest = a + b
99 void m_sub(matrix a,matrix b,matrix dest) dest = a - b
100 void msmul(matrix m1,real r1,matrix dest) dest = r1 * m1
101 void m_inv_ur0(matrix src,matrix dest) dest = src^-1
102 void m_inv(matrix src,matrix dest) ! dest = src^-1
103 void mvmul(matrix a,rvec src,rvec dest) ! dest = a . src
104 void mvmul_ur0(matrix a,rvec src,rvec dest) dest = a . src
105 void tmvmul_ur0(matrix a,rvec src,rvec dest) dest = a* . src
106 real trace(matrix m) = trace(m)
109 #include "types/simple.h"
111 #include "typedefs.h"
112 #include "sysstuff.h"
114 #include "gmx_fatal.h"
120 } /* avoid screwing up indentation */
124 #define EXP_LSB 0x00800000
125 #define EXP_MASK 0x7f800000
127 #define FRACT_MASK 0x007fffff
128 #define FRACT_SIZE 11 /* significant part of fraction */
129 #define FRACT_SHIFT (EXP_SHIFT-FRACT_SIZE)
130 #define EXP_ADDR(val) (((val)&EXP_MASK)>>EXP_SHIFT)
131 #define FRACT_ADDR(val) (((val)&(FRACT_MASK|EXP_LSB))>>FRACT_SHIFT)
133 #define PR_VEC(a) a[XX],a[YY],a[ZZ]
135 #ifdef GMX_SOFTWARE_INVSQRT
136 extern const unsigned int * gmx_invsqrt_exptab;
137 extern const unsigned int * gmx_invsqrt_fracttab;
148 #ifdef GMX_SOFTWARE_INVSQRT
149 static real gmx_invsqrt(real x)
152 const real three=3.0;
153 t_convert result,bit_pattern;
154 unsigned int exp,fract;
162 exp = EXP_ADDR(bit_pattern.bval);
163 fract = FRACT_ADDR(bit_pattern.bval);
164 result.bval=gmx_invsqrt_exptab[exp] | gmx_invsqrt_fracttab[fract];
167 y=(half*lu*(three-((x*lu)*lu)));
169 y2=(half*y*(three-((x*y)*y)));
171 return y2; /* 10 Flops */
173 return y; /* 5 Flops */
177 #endif /* gmx_invsqrt */
179 #ifdef GMX_POWERPC_SQRT
180 static real gmx_invsqrt(real x)
183 const real three=3.0;
184 t_convert result,bit_pattern;
185 unsigned int exp,fract;
192 lu = __frsqrte((double)x);
194 y=(half*lu*(three-((x*lu)*lu)));
196 #if (GMX_POWERPC_SQRT==2)
197 /* Extra iteration required */
198 y=(half*y*(three-((x*y)*y)));
202 y2=(half*y*(three-((x*y)*y)));
204 return y2; /* 10 Flops */
206 return y; /* 5 Flops */
210 #endif /* powerpc_invsqrt */
214 #define gmx_invsqrt(x) (1.0f/sqrt(x))
221 static real sqr(real x)
226 static gmx_inline double dsqr(double x)
231 /* Maclaurin series for sinh(x)/x, useful for NH chains and MTTK pressure control
232 Here, we compute it to 10th order, which might be overkill, 8th is probably enough,
233 but it's not very much more expensive. */
235 static gmx_inline real series_sinhx(real x)
238 return (1 + (x2/6.0)*(1 + (x2/20.0)*(1 + (x2/42.0)*(1 + (x2/72.0)*(1 + (x2/110.0))))));
241 void vecinvsqrt(real in[],real out[],int n);
242 /* Perform out[i]=1.0/sqrt(in[i]) for n elements */
245 void vecrecip(real in[],real out[],int n);
246 /* Perform out[i]=1.0/(in[i]) for n elements */
248 /* Note: If you need a fast version of vecinvsqrt
249 * and/or vecrecip, call detectcpu() and run the SSE/3DNow/SSE2/Altivec
250 * versions if your hardware supports it.
252 * To use those routines, your memory HAS TO BE CACHE-ALIGNED.
253 * Use snew_aligned(ptr,size,32) to allocate and sfree_aligned to free.
257 static gmx_inline void rvec_add(const rvec a,const rvec b,rvec c)
270 static gmx_inline void dvec_add(const dvec a,const dvec b,dvec c)
283 static gmx_inline void ivec_add(const ivec a,const ivec b,ivec c)
296 static gmx_inline void rvec_inc(rvec a,const rvec b)
309 static gmx_inline void dvec_inc(dvec a,const dvec b)
322 static gmx_inline void rvec_sub(const rvec a,const rvec b,rvec c)
335 static gmx_inline void dvec_sub(const dvec a,const dvec b,dvec c)
348 static gmx_inline void rvec_dec(rvec a,const rvec b)
361 static gmx_inline void copy_rvec(const rvec a,rvec b)
368 static gmx_inline void copy_rvecn(rvec *a,rvec *b,int startn, int endn)
371 for (i=startn;i<endn;i++) {
378 static gmx_inline void copy_dvec(const dvec a,dvec b)
385 static gmx_inline void copy_ivec(const ivec a,ivec b)
392 static gmx_inline void ivec_sub(const ivec a,const ivec b,ivec c)
405 static gmx_inline void copy_mat(matrix a,matrix b)
407 copy_rvec(a[XX],b[XX]);
408 copy_rvec(a[YY],b[YY]);
409 copy_rvec(a[ZZ],b[ZZ]);
412 static gmx_inline void svmul(real a,const rvec v1,rvec v2)
419 static gmx_inline void dsvmul(double a,const dvec v1,dvec v2)
426 static gmx_inline real distance2(const rvec v1,const rvec v2)
428 return sqr(v2[XX]-v1[XX]) + sqr(v2[YY]-v1[YY]) + sqr(v2[ZZ]-v1[ZZ]);
431 static gmx_inline void clear_rvec(rvec a)
433 /* The ibm compiler has problems with inlining this
434 * when we use a const real variable
441 static gmx_inline void clear_dvec(dvec a)
443 /* The ibm compiler has problems with inlining this
444 * when we use a const real variable
451 static gmx_inline void clear_ivec(ivec a)
458 static gmx_inline void clear_rvecs(int n,rvec v[])
460 /* memset(v[0],0,DIM*n*sizeof(v[0][0])); */
467 static gmx_inline void clear_mat(matrix a)
469 /* memset(a[0],0,DIM*DIM*sizeof(a[0][0])); */
473 a[XX][XX]=a[XX][YY]=a[XX][ZZ]=nul;
474 a[YY][XX]=a[YY][YY]=a[YY][ZZ]=nul;
475 a[ZZ][XX]=a[ZZ][YY]=a[ZZ][ZZ]=nul;
478 static gmx_inline real iprod(const rvec a,const rvec b)
480 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
483 static gmx_inline double diprod(const dvec a,const dvec b)
485 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
488 static gmx_inline int iiprod(const ivec a,const ivec b)
490 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
493 static gmx_inline real norm2(const rvec a)
495 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
498 static gmx_inline double dnorm2(const dvec a)
500 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
503 static gmx_inline real norm(const rvec a)
505 return (real)sqrt(a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ]);
508 static gmx_inline double dnorm(const dvec a)
510 return sqrt(a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ]);
514 * Do _not_ use these routines to calculate the angle between two vectors
515 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
516 * is very flat close to -1 and 1, which will lead to accuracy-loss.
517 * Instead, use the new gmx_angle() function directly.
519 static gmx_inline real
520 cos_angle(const rvec a,const rvec b)
523 * ax*bx + ay*by + az*bz
524 * cos-vec (a,b) = ---------------------
529 double aa,bb,ip,ipa,ipb,ipab; /* For accuracy these must be double! */
532 for(m=0; (m<DIM); m++) { /* 18 */
541 cosval = ip*gmx_invsqrt(ipab); /* 7 */
554 * Do _not_ use these routines to calculate the angle between two vectors
555 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
556 * is very flat close to -1 and 1, which will lead to accuracy-loss.
557 * Instead, use the new gmx_angle() function directly.
559 static gmx_inline real
560 cos_angle_no_table(const rvec a,const rvec b)
562 /* This version does not need the invsqrt lookup table */
565 double aa,bb,ip,ipa,ipb; /* For accuracy these must be double! */
568 for(m=0; (m<DIM); m++) { /* 18 */
575 cosval=ip/sqrt(ipa*ipb); /* 12 */
586 static gmx_inline void cprod(const rvec a,const rvec b,rvec c)
588 c[XX]=a[YY]*b[ZZ]-a[ZZ]*b[YY];
589 c[YY]=a[ZZ]*b[XX]-a[XX]*b[ZZ];
590 c[ZZ]=a[XX]*b[YY]-a[YY]*b[XX];
593 static gmx_inline void dcprod(const dvec a,const dvec b,dvec c)
595 c[XX]=a[YY]*b[ZZ]-a[ZZ]*b[YY];
596 c[YY]=a[ZZ]*b[XX]-a[XX]*b[ZZ];
597 c[ZZ]=a[XX]*b[YY]-a[YY]*b[XX];
600 /* This routine calculates the angle between a & b without any loss of accuracy close to 0/PI.
601 * If you only need cos(theta), use the cos_angle() routines to save a few cycles.
602 * This routine is faster than it might appear, since atan2 is accelerated on many CPUs (e.g. x86).
604 static gmx_inline real
605 gmx_angle(const rvec a, const rvec b)
615 return atan2(wlen,s);
618 static gmx_inline void mmul_ur0(matrix a,matrix b,matrix dest)
620 dest[XX][XX]=a[XX][XX]*b[XX][XX];
623 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX];
624 dest[YY][YY]= a[YY][YY]*b[YY][YY];
626 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
627 dest[ZZ][YY]= a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
628 dest[ZZ][ZZ]= a[ZZ][ZZ]*b[ZZ][ZZ];
631 static gmx_inline void mmul(matrix a,matrix b,matrix dest)
633 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[XX][YY]*b[YY][XX]+a[XX][ZZ]*b[ZZ][XX];
634 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[YY][ZZ]*b[ZZ][XX];
635 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
636 dest[XX][YY]=a[XX][XX]*b[XX][YY]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[ZZ][YY];
637 dest[YY][YY]=a[YY][XX]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[ZZ][YY];
638 dest[ZZ][YY]=a[ZZ][XX]*b[XX][YY]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
639 dest[XX][ZZ]=a[XX][XX]*b[XX][ZZ]+a[XX][YY]*b[YY][ZZ]+a[XX][ZZ]*b[ZZ][ZZ];
640 dest[YY][ZZ]=a[YY][XX]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[YY][ZZ]*b[ZZ][ZZ];
641 dest[ZZ][ZZ]=a[ZZ][XX]*b[XX][ZZ]+a[ZZ][YY]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
644 static gmx_inline void transpose(matrix src,matrix dest)
646 dest[XX][XX]=src[XX][XX];
647 dest[YY][XX]=src[XX][YY];
648 dest[ZZ][XX]=src[XX][ZZ];
649 dest[XX][YY]=src[YY][XX];
650 dest[YY][YY]=src[YY][YY];
651 dest[ZZ][YY]=src[YY][ZZ];
652 dest[XX][ZZ]=src[ZZ][XX];
653 dest[YY][ZZ]=src[ZZ][YY];
654 dest[ZZ][ZZ]=src[ZZ][ZZ];
657 static gmx_inline void tmmul(matrix a,matrix b,matrix dest)
659 /* Computes dest=mmul(transpose(a),b,dest) - used in do_pr_pcoupl */
660 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[YY][XX]*b[YY][XX]+a[ZZ][XX]*b[ZZ][XX];
661 dest[XX][YY]=a[XX][XX]*b[XX][YY]+a[YY][XX]*b[YY][YY]+a[ZZ][XX]*b[ZZ][YY];
662 dest[XX][ZZ]=a[XX][XX]*b[XX][ZZ]+a[YY][XX]*b[YY][ZZ]+a[ZZ][XX]*b[ZZ][ZZ];
663 dest[YY][XX]=a[XX][YY]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[ZZ][YY]*b[ZZ][XX];
664 dest[YY][YY]=a[XX][YY]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[ZZ][YY]*b[ZZ][YY];
665 dest[YY][ZZ]=a[XX][YY]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[ZZ][YY]*b[ZZ][ZZ];
666 dest[ZZ][XX]=a[XX][ZZ]*b[XX][XX]+a[YY][ZZ]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
667 dest[ZZ][YY]=a[XX][ZZ]*b[XX][YY]+a[YY][ZZ]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
668 dest[ZZ][ZZ]=a[XX][ZZ]*b[XX][ZZ]+a[YY][ZZ]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
671 static gmx_inline void mtmul(matrix a,matrix b,matrix dest)
673 /* Computes dest=mmul(a,transpose(b),dest) - used in do_pr_pcoupl */
674 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[XX][YY]*b[XX][YY]+a[XX][ZZ]*b[XX][ZZ];
675 dest[XX][YY]=a[XX][XX]*b[YY][XX]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[YY][ZZ];
676 dest[XX][ZZ]=a[XX][XX]*b[ZZ][XX]+a[XX][YY]*b[ZZ][YY]+a[XX][ZZ]*b[ZZ][ZZ];
677 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[XX][YY]+a[YY][ZZ]*b[XX][ZZ];
678 dest[YY][YY]=a[YY][XX]*b[YY][XX]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[YY][ZZ];
679 dest[YY][ZZ]=a[YY][XX]*b[ZZ][XX]+a[YY][YY]*b[ZZ][YY]+a[YY][ZZ]*b[ZZ][ZZ];
680 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[XX][YY]+a[ZZ][ZZ]*b[XX][ZZ];
681 dest[ZZ][YY]=a[ZZ][XX]*b[YY][XX]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[YY][ZZ];
682 dest[ZZ][ZZ]=a[ZZ][XX]*b[ZZ][XX]+a[ZZ][YY]*b[ZZ][YY]+a[ZZ][ZZ]*b[ZZ][ZZ];
685 static gmx_inline real det(matrix a)
687 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
688 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
689 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
692 static gmx_inline void m_add(matrix a,matrix b,matrix dest)
694 dest[XX][XX]=a[XX][XX]+b[XX][XX];
695 dest[XX][YY]=a[XX][YY]+b[XX][YY];
696 dest[XX][ZZ]=a[XX][ZZ]+b[XX][ZZ];
697 dest[YY][XX]=a[YY][XX]+b[YY][XX];
698 dest[YY][YY]=a[YY][YY]+b[YY][YY];
699 dest[YY][ZZ]=a[YY][ZZ]+b[YY][ZZ];
700 dest[ZZ][XX]=a[ZZ][XX]+b[ZZ][XX];
701 dest[ZZ][YY]=a[ZZ][YY]+b[ZZ][YY];
702 dest[ZZ][ZZ]=a[ZZ][ZZ]+b[ZZ][ZZ];
705 static gmx_inline void m_sub(matrix a,matrix b,matrix dest)
707 dest[XX][XX]=a[XX][XX]-b[XX][XX];
708 dest[XX][YY]=a[XX][YY]-b[XX][YY];
709 dest[XX][ZZ]=a[XX][ZZ]-b[XX][ZZ];
710 dest[YY][XX]=a[YY][XX]-b[YY][XX];
711 dest[YY][YY]=a[YY][YY]-b[YY][YY];
712 dest[YY][ZZ]=a[YY][ZZ]-b[YY][ZZ];
713 dest[ZZ][XX]=a[ZZ][XX]-b[ZZ][XX];
714 dest[ZZ][YY]=a[ZZ][YY]-b[ZZ][YY];
715 dest[ZZ][ZZ]=a[ZZ][ZZ]-b[ZZ][ZZ];
718 static gmx_inline void msmul(matrix m1,real r1,matrix dest)
720 dest[XX][XX]=r1*m1[XX][XX];
721 dest[XX][YY]=r1*m1[XX][YY];
722 dest[XX][ZZ]=r1*m1[XX][ZZ];
723 dest[YY][XX]=r1*m1[YY][XX];
724 dest[YY][YY]=r1*m1[YY][YY];
725 dest[YY][ZZ]=r1*m1[YY][ZZ];
726 dest[ZZ][XX]=r1*m1[ZZ][XX];
727 dest[ZZ][YY]=r1*m1[ZZ][YY];
728 dest[ZZ][ZZ]=r1*m1[ZZ][ZZ];
731 static gmx_inline void m_inv_ur0(matrix src,matrix dest)
733 double tmp = src[XX][XX]*src[YY][YY]*src[ZZ][ZZ];
734 if (fabs(tmp) <= 100*GMX_REAL_MIN)
735 gmx_fatal(FARGS,"Can not invert matrix, determinant is zero");
737 dest[XX][XX] = 1/src[XX][XX];
738 dest[YY][YY] = 1/src[YY][YY];
739 dest[ZZ][ZZ] = 1/src[ZZ][ZZ];
740 dest[ZZ][XX] = (src[YY][XX]*src[ZZ][YY]*dest[YY][YY]
741 - src[ZZ][XX])*dest[XX][XX]*dest[ZZ][ZZ];
742 dest[YY][XX] = -src[YY][XX]*dest[XX][XX]*dest[YY][YY];
743 dest[ZZ][YY] = -src[ZZ][YY]*dest[YY][YY]*dest[ZZ][ZZ];
749 static gmx_inline void m_inv(matrix src,matrix dest)
751 const real smallreal = (real)1.0e-24;
752 const real largereal = (real)1.0e24;
759 if ((fc <= smallreal) || (fc >= largereal))
760 gmx_fatal(FARGS,"Can not invert matrix, determinant = %e",deter);
762 dest[XX][XX]= c*(src[YY][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[YY][ZZ]);
763 dest[XX][YY]=-c*(src[XX][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[XX][ZZ]);
764 dest[XX][ZZ]= c*(src[XX][YY]*src[YY][ZZ]-src[YY][YY]*src[XX][ZZ]);
765 dest[YY][XX]=-c*(src[YY][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[YY][ZZ]);
766 dest[YY][YY]= c*(src[XX][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[XX][ZZ]);
767 dest[YY][ZZ]=-c*(src[XX][XX]*src[YY][ZZ]-src[YY][XX]*src[XX][ZZ]);
768 dest[ZZ][XX]= c*(src[YY][XX]*src[ZZ][YY]-src[ZZ][XX]*src[YY][YY]);
769 dest[ZZ][YY]=-c*(src[XX][XX]*src[ZZ][YY]-src[ZZ][XX]*src[XX][YY]);
770 dest[ZZ][ZZ]= c*(src[XX][XX]*src[YY][YY]-src[YY][XX]*src[XX][YY]);
773 static gmx_inline void mvmul(matrix a,const rvec src,rvec dest)
775 dest[XX]=a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
776 dest[YY]=a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
777 dest[ZZ]=a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
780 static gmx_inline void mvmul_ur0(matrix a,const rvec src,rvec dest)
782 dest[ZZ]=a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
783 dest[YY]=a[YY][XX]*src[XX]+a[YY][YY]*src[YY];
784 dest[XX]=a[XX][XX]*src[XX];
787 static gmx_inline void tmvmul_ur0(matrix a,const rvec src,rvec dest)
789 dest[XX]=a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
790 dest[YY]= a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
791 dest[ZZ]= a[ZZ][ZZ]*src[ZZ];
794 static gmx_inline void unitv(const rvec src,rvec dest)
798 linv=gmx_invsqrt(norm2(src));
799 dest[XX]=linv*src[XX];
800 dest[YY]=linv*src[YY];
801 dest[ZZ]=linv*src[ZZ];
804 static gmx_inline void unitv_no_table(const rvec src,rvec dest)
808 linv=1.0/sqrt(norm2(src));
809 dest[XX]=linv*src[XX];
810 dest[YY]=linv*src[YY];
811 dest[ZZ]=linv*src[ZZ];
814 static void calc_lll(rvec box,rvec lll)
816 lll[XX] = 2.0*M_PI/box[XX];
817 lll[YY] = 2.0*M_PI/box[YY];
818 lll[ZZ] = 2.0*M_PI/box[ZZ];
821 static gmx_inline real trace(matrix m)
823 return (m[XX][XX]+m[YY][YY]+m[ZZ][ZZ]);
826 static gmx_inline real _divide_err(real a,real b,const char *file,int line)
828 if (fabs(b) <= GMX_REAL_MIN)
829 gmx_fatal(FARGS,"Dividing by zero, file %s, line %d",file,line);
833 static gmx_inline int _mod(int a,int b,char *file,int line)
836 gmx_fatal(FARGS,"Modulo zero, file %s, line %d",file,line);
840 /* Operations on multidimensional rvecs, used e.g. in edsam.c */
841 static void m_rveccopy(int dim, rvec *a, rvec *b)
846 for (i=0; i<dim; i++)
847 copy_rvec(a[i],b[i]);
850 /*computer matrix vectors from base vectors and angles */
851 static void matrix_convert(matrix box, rvec vec, rvec angle)
853 svmul(DEG2RAD,angle,angle);
854 box[XX][XX] = vec[XX];
855 box[YY][XX] = vec[YY]*cos(angle[ZZ]);
856 box[YY][YY] = vec[YY]*sin(angle[ZZ]);
857 box[ZZ][XX] = vec[ZZ]*cos(angle[YY]);
858 box[ZZ][YY] = vec[ZZ]
859 *(cos(angle[XX])-cos(angle[YY])*cos(angle[ZZ]))/sin(angle[ZZ]);
860 box[ZZ][ZZ] = sqrt(sqr(vec[ZZ])
861 -box[ZZ][XX]*box[ZZ][XX]-box[ZZ][YY]*box[ZZ][YY]);
864 #define divide_err(a,b) _divide_err((a),(b),__FILE__,__LINE__)
865 #define mod(a,b) _mod((a),(b),__FILE__,__LINE__)