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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"
113 #include "gmx_fatal.h"
119 } /* avoid screwing up indentation */
123 #define EXP_LSB 0x00800000
124 #define EXP_MASK 0x7f800000
126 #define FRACT_MASK 0x007fffff
127 #define FRACT_SIZE 11 /* significant part of fraction */
128 #define FRACT_SHIFT (EXP_SHIFT-FRACT_SIZE)
129 #define EXP_ADDR(val) (((val)&EXP_MASK)>>EXP_SHIFT)
130 #define FRACT_ADDR(val) (((val)&(FRACT_MASK|EXP_LSB))>>FRACT_SHIFT)
132 #define PR_VEC(a) a[XX],a[YY],a[ZZ]
134 #ifdef GMX_SOFTWARE_INVSQRT
135 extern const unsigned int * gmx_invsqrt_exptab;
136 extern const unsigned int * gmx_invsqrt_fracttab;
147 #ifdef GMX_SOFTWARE_INVSQRT
148 static real gmx_software_invsqrt(real x)
151 const real three=3.0;
152 t_convert result,bit_pattern;
153 unsigned int exp,fract;
161 exp = EXP_ADDR(bit_pattern.bval);
162 fract = FRACT_ADDR(bit_pattern.bval);
163 result.bval=gmx_invsqrt_exptab[exp] | gmx_invsqrt_fracttab[fract];
166 y=(half*lu*(three-((x*lu)*lu)));
168 y2=(half*y*(three-((x*y)*y)));
170 return y2; /* 10 Flops */
172 return y; /* 5 Flops */
175 #define gmx_invsqrt(x) gmx_software_invsqrt(x)
177 #endif /* gmx_invsqrt */
179 #ifdef GMX_POWERPC_SQRT
180 static real gmx_powerpc_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 */
209 #define gmx_invsqrt(x) gmx_powerpc_invsqrt(x)
211 #endif /* powerpc_invsqrt */
216 # define gmx_invsqrt(x) rsqrt(x)
218 # define gmx_invsqrt(x) (1.0/sqrt(x))
222 # define gmx_invsqrt(x) rsqrtf(x)
223 # elif defined HAVE_RSQRT
224 # define gmx_invsqrt(x) rsqrt(x)
225 # elif defined HAVE_SQRTF
226 # define gmx_invsqrt(x) (1.0/sqrtf(x))
228 # define gmx_invsqrt(x) (1.0/sqrt(x))
234 static real sqr(real x)
239 static gmx_inline double dsqr(double x)
244 /* Maclaurin series for sinh(x)/x, useful for NH chains and MTTK pressure control
245 Here, we compute it to 10th order, which might be overkill, 8th is probably enough,
246 but it's not very much more expensive. */
248 static gmx_inline real series_sinhx(real x)
251 return (1 + (x2/6.0)*(1 + (x2/20.0)*(1 + (x2/42.0)*(1 + (x2/72.0)*(1 + (x2/110.0))))));
254 void vecinvsqrt(real in[],real out[],int n);
255 /* Perform out[i]=1.0/sqrt(in[i]) for n elements */
258 void vecrecip(real in[],real out[],int n);
259 /* Perform out[i]=1.0/(in[i]) for n elements */
261 /* Note: If you need a fast version of vecinvsqrt
262 * and/or vecrecip, call detectcpu() and run the SSE/3DNow/SSE2/Altivec
263 * versions if your hardware supports it.
265 * To use those routines, your memory HAS TO BE CACHE-ALIGNED.
266 * Use snew_aligned(ptr,size,32) to allocate and sfree_aligned to free.
270 static gmx_inline void rvec_add(const rvec a,const rvec b,rvec c)
283 static gmx_inline void dvec_add(const dvec a,const dvec b,dvec c)
296 static gmx_inline void ivec_add(const ivec a,const ivec b,ivec c)
309 static gmx_inline void rvec_inc(rvec a,const rvec b)
322 static gmx_inline void dvec_inc(dvec a,const dvec b)
335 static gmx_inline void rvec_sub(const rvec a,const rvec b,rvec c)
348 static gmx_inline void dvec_sub(const dvec a,const dvec b,dvec c)
361 static gmx_inline void rvec_dec(rvec a,const rvec b)
374 static gmx_inline void copy_rvec(const rvec a,rvec b)
381 static gmx_inline void copy_rvecn(rvec *a,rvec *b,int startn, int endn)
384 for (i=startn;i<endn;i++) {
391 static gmx_inline void copy_dvec(const dvec a,dvec b)
398 static gmx_inline void copy_ivec(const ivec a,ivec b)
405 static gmx_inline void ivec_sub(const ivec a,const ivec b,ivec c)
418 static gmx_inline void copy_mat(matrix a,matrix b)
420 copy_rvec(a[XX],b[XX]);
421 copy_rvec(a[YY],b[YY]);
422 copy_rvec(a[ZZ],b[ZZ]);
425 static gmx_inline void svmul(real a,const rvec v1,rvec v2)
432 static gmx_inline void dsvmul(double a,const dvec v1,dvec v2)
439 static gmx_inline real distance2(const rvec v1,const rvec v2)
441 return sqr(v2[XX]-v1[XX]) + sqr(v2[YY]-v1[YY]) + sqr(v2[ZZ]-v1[ZZ]);
444 static gmx_inline void clear_rvec(rvec a)
446 /* The ibm compiler has problems with inlining this
447 * when we use a const real variable
454 static gmx_inline void clear_dvec(dvec a)
456 /* The ibm compiler has problems with inlining this
457 * when we use a const real variable
464 static gmx_inline void clear_ivec(ivec a)
471 static gmx_inline void clear_rvecs(int n,rvec v[])
473 /* memset(v[0],0,DIM*n*sizeof(v[0][0])); */
480 static gmx_inline void clear_mat(matrix a)
482 /* memset(a[0],0,DIM*DIM*sizeof(a[0][0])); */
486 a[XX][XX]=a[XX][YY]=a[XX][ZZ]=nul;
487 a[YY][XX]=a[YY][YY]=a[YY][ZZ]=nul;
488 a[ZZ][XX]=a[ZZ][YY]=a[ZZ][ZZ]=nul;
491 static gmx_inline real iprod(const rvec a,const rvec b)
493 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
496 static gmx_inline double diprod(const dvec a,const dvec b)
498 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
501 static gmx_inline int iiprod(const ivec a,const ivec b)
503 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
506 static gmx_inline real norm2(const rvec a)
508 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
511 static gmx_inline double dnorm2(const dvec a)
513 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
517 * As dnorm() uses sqrt() (which is slow) _only_ use it if you are sure you
518 * don't need 1/dnorm(), otherwise use dnorm2()*dinvnorm(). */
519 static gmx_inline double dnorm(const dvec a)
521 return sqrt(diprod(a, a));
525 * As norm() uses sqrtf() (which is slow) _only_ use it if you are sure you
526 * don't need 1/norm(), otherwise use norm2()*invnorm(). */
527 static gmx_inline real norm(const rvec a)
529 /* This is ugly, but we deliberately do not define gmx_sqrt() and handle the
530 * float/double case here instead to avoid gmx_sqrt() being accidentally used. */
533 #elif defined HAVE_SQRTF
534 return sqrtf(iprod(a, a));
536 return sqrt(iprod(a, a));
540 static gmx_inline real invnorm(const rvec a)
542 return gmx_invsqrt(norm2(a));
545 static gmx_inline real dinvnorm(const dvec a)
547 return gmx_invsqrt(dnorm2(a));
551 * Do _not_ use these routines to calculate the angle between two vectors
552 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
553 * is very flat close to -1 and 1, which will lead to accuracy-loss.
554 * Instead, use the new gmx_angle() function directly.
556 static gmx_inline real
557 cos_angle(const rvec a,const rvec b)
560 * ax*bx + ay*by + az*bz
561 * cos-vec (a,b) = ---------------------
566 double aa,bb,ip,ipa,ipb,ipab; /* For accuracy these must be double! */
569 for(m=0; (m<DIM); m++) { /* 18 */
578 cosval = ip*gmx_invsqrt(ipab); /* 7 */
591 * Do _not_ use these routines to calculate the angle between two vectors
592 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
593 * is very flat close to -1 and 1, which will lead to accuracy-loss.
594 * Instead, use the new gmx_angle() function directly.
596 static gmx_inline real
597 cos_angle_no_table(const rvec a,const rvec b)
599 /* This version does not need the invsqrt lookup table */
602 double aa,bb,ip,ipa,ipb; /* For accuracy these must be double! */
605 for(m=0; (m<DIM); m++) { /* 18 */
612 cosval=ip/sqrt(ipa*ipb); /* 12 */
623 static gmx_inline void cprod(const rvec a,const rvec b,rvec c)
625 c[XX]=a[YY]*b[ZZ]-a[ZZ]*b[YY];
626 c[YY]=a[ZZ]*b[XX]-a[XX]*b[ZZ];
627 c[ZZ]=a[XX]*b[YY]-a[YY]*b[XX];
630 static gmx_inline void dcprod(const dvec a,const dvec b,dvec c)
632 c[XX]=a[YY]*b[ZZ]-a[ZZ]*b[YY];
633 c[YY]=a[ZZ]*b[XX]-a[XX]*b[ZZ];
634 c[ZZ]=a[XX]*b[YY]-a[YY]*b[XX];
637 /* This routine calculates the angle between a & b without any loss of accuracy close to 0/PI.
638 * If you only need cos(theta), use the cos_angle() routines to save a few cycles.
639 * This routine is faster than it might appear, since atan2 is accelerated on many CPUs (e.g. x86).
641 static gmx_inline real
642 gmx_angle(const rvec a, const rvec b)
652 return atan2(wlen,s);
655 static gmx_inline void mmul_ur0(matrix a,matrix b,matrix dest)
657 dest[XX][XX]=a[XX][XX]*b[XX][XX];
660 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX];
661 dest[YY][YY]= a[YY][YY]*b[YY][YY];
663 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
664 dest[ZZ][YY]= a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
665 dest[ZZ][ZZ]= a[ZZ][ZZ]*b[ZZ][ZZ];
668 static gmx_inline void mmul(matrix a,matrix b,matrix dest)
670 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[XX][YY]*b[YY][XX]+a[XX][ZZ]*b[ZZ][XX];
671 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[YY][ZZ]*b[ZZ][XX];
672 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
673 dest[XX][YY]=a[XX][XX]*b[XX][YY]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[ZZ][YY];
674 dest[YY][YY]=a[YY][XX]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[ZZ][YY];
675 dest[ZZ][YY]=a[ZZ][XX]*b[XX][YY]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
676 dest[XX][ZZ]=a[XX][XX]*b[XX][ZZ]+a[XX][YY]*b[YY][ZZ]+a[XX][ZZ]*b[ZZ][ZZ];
677 dest[YY][ZZ]=a[YY][XX]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[YY][ZZ]*b[ZZ][ZZ];
678 dest[ZZ][ZZ]=a[ZZ][XX]*b[XX][ZZ]+a[ZZ][YY]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
681 static gmx_inline void transpose(matrix src,matrix dest)
683 dest[XX][XX]=src[XX][XX];
684 dest[YY][XX]=src[XX][YY];
685 dest[ZZ][XX]=src[XX][ZZ];
686 dest[XX][YY]=src[YY][XX];
687 dest[YY][YY]=src[YY][YY];
688 dest[ZZ][YY]=src[YY][ZZ];
689 dest[XX][ZZ]=src[ZZ][XX];
690 dest[YY][ZZ]=src[ZZ][YY];
691 dest[ZZ][ZZ]=src[ZZ][ZZ];
694 static gmx_inline void tmmul(matrix a,matrix b,matrix dest)
696 /* Computes dest=mmul(transpose(a),b,dest) - used in do_pr_pcoupl */
697 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[YY][XX]*b[YY][XX]+a[ZZ][XX]*b[ZZ][XX];
698 dest[XX][YY]=a[XX][XX]*b[XX][YY]+a[YY][XX]*b[YY][YY]+a[ZZ][XX]*b[ZZ][YY];
699 dest[XX][ZZ]=a[XX][XX]*b[XX][ZZ]+a[YY][XX]*b[YY][ZZ]+a[ZZ][XX]*b[ZZ][ZZ];
700 dest[YY][XX]=a[XX][YY]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[ZZ][YY]*b[ZZ][XX];
701 dest[YY][YY]=a[XX][YY]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[ZZ][YY]*b[ZZ][YY];
702 dest[YY][ZZ]=a[XX][YY]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[ZZ][YY]*b[ZZ][ZZ];
703 dest[ZZ][XX]=a[XX][ZZ]*b[XX][XX]+a[YY][ZZ]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
704 dest[ZZ][YY]=a[XX][ZZ]*b[XX][YY]+a[YY][ZZ]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
705 dest[ZZ][ZZ]=a[XX][ZZ]*b[XX][ZZ]+a[YY][ZZ]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
708 static gmx_inline void mtmul(matrix a,matrix b,matrix dest)
710 /* Computes dest=mmul(a,transpose(b),dest) - used in do_pr_pcoupl */
711 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[XX][YY]*b[XX][YY]+a[XX][ZZ]*b[XX][ZZ];
712 dest[XX][YY]=a[XX][XX]*b[YY][XX]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[YY][ZZ];
713 dest[XX][ZZ]=a[XX][XX]*b[ZZ][XX]+a[XX][YY]*b[ZZ][YY]+a[XX][ZZ]*b[ZZ][ZZ];
714 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[XX][YY]+a[YY][ZZ]*b[XX][ZZ];
715 dest[YY][YY]=a[YY][XX]*b[YY][XX]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[YY][ZZ];
716 dest[YY][ZZ]=a[YY][XX]*b[ZZ][XX]+a[YY][YY]*b[ZZ][YY]+a[YY][ZZ]*b[ZZ][ZZ];
717 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[XX][YY]+a[ZZ][ZZ]*b[XX][ZZ];
718 dest[ZZ][YY]=a[ZZ][XX]*b[YY][XX]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[YY][ZZ];
719 dest[ZZ][ZZ]=a[ZZ][XX]*b[ZZ][XX]+a[ZZ][YY]*b[ZZ][YY]+a[ZZ][ZZ]*b[ZZ][ZZ];
722 static gmx_inline real det(matrix a)
724 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
725 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
726 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
729 static gmx_inline void m_add(matrix a,matrix b,matrix dest)
731 dest[XX][XX]=a[XX][XX]+b[XX][XX];
732 dest[XX][YY]=a[XX][YY]+b[XX][YY];
733 dest[XX][ZZ]=a[XX][ZZ]+b[XX][ZZ];
734 dest[YY][XX]=a[YY][XX]+b[YY][XX];
735 dest[YY][YY]=a[YY][YY]+b[YY][YY];
736 dest[YY][ZZ]=a[YY][ZZ]+b[YY][ZZ];
737 dest[ZZ][XX]=a[ZZ][XX]+b[ZZ][XX];
738 dest[ZZ][YY]=a[ZZ][YY]+b[ZZ][YY];
739 dest[ZZ][ZZ]=a[ZZ][ZZ]+b[ZZ][ZZ];
742 static gmx_inline void m_sub(matrix a,matrix b,matrix dest)
744 dest[XX][XX]=a[XX][XX]-b[XX][XX];
745 dest[XX][YY]=a[XX][YY]-b[XX][YY];
746 dest[XX][ZZ]=a[XX][ZZ]-b[XX][ZZ];
747 dest[YY][XX]=a[YY][XX]-b[YY][XX];
748 dest[YY][YY]=a[YY][YY]-b[YY][YY];
749 dest[YY][ZZ]=a[YY][ZZ]-b[YY][ZZ];
750 dest[ZZ][XX]=a[ZZ][XX]-b[ZZ][XX];
751 dest[ZZ][YY]=a[ZZ][YY]-b[ZZ][YY];
752 dest[ZZ][ZZ]=a[ZZ][ZZ]-b[ZZ][ZZ];
755 static gmx_inline void msmul(matrix m1,real r1,matrix dest)
757 dest[XX][XX]=r1*m1[XX][XX];
758 dest[XX][YY]=r1*m1[XX][YY];
759 dest[XX][ZZ]=r1*m1[XX][ZZ];
760 dest[YY][XX]=r1*m1[YY][XX];
761 dest[YY][YY]=r1*m1[YY][YY];
762 dest[YY][ZZ]=r1*m1[YY][ZZ];
763 dest[ZZ][XX]=r1*m1[ZZ][XX];
764 dest[ZZ][YY]=r1*m1[ZZ][YY];
765 dest[ZZ][ZZ]=r1*m1[ZZ][ZZ];
768 static gmx_inline void m_inv_ur0(matrix src,matrix dest)
770 double tmp = src[XX][XX]*src[YY][YY]*src[ZZ][ZZ];
771 if (fabs(tmp) <= 100*GMX_REAL_MIN)
772 gmx_fatal(FARGS,"Can not invert matrix, determinant is zero");
774 dest[XX][XX] = 1/src[XX][XX];
775 dest[YY][YY] = 1/src[YY][YY];
776 dest[ZZ][ZZ] = 1/src[ZZ][ZZ];
777 dest[ZZ][XX] = (src[YY][XX]*src[ZZ][YY]*dest[YY][YY]
778 - src[ZZ][XX])*dest[XX][XX]*dest[ZZ][ZZ];
779 dest[YY][XX] = -src[YY][XX]*dest[XX][XX]*dest[YY][YY];
780 dest[ZZ][YY] = -src[ZZ][YY]*dest[YY][YY]*dest[ZZ][ZZ];
786 static gmx_inline void m_inv(matrix src,matrix dest)
788 const real smallreal = (real)1.0e-24;
789 const real largereal = (real)1.0e24;
796 if ((fc <= smallreal) || (fc >= largereal))
797 gmx_fatal(FARGS,"Can not invert matrix, determinant = %e",deter);
799 dest[XX][XX]= c*(src[YY][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[YY][ZZ]);
800 dest[XX][YY]=-c*(src[XX][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[XX][ZZ]);
801 dest[XX][ZZ]= c*(src[XX][YY]*src[YY][ZZ]-src[YY][YY]*src[XX][ZZ]);
802 dest[YY][XX]=-c*(src[YY][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[YY][ZZ]);
803 dest[YY][YY]= c*(src[XX][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[XX][ZZ]);
804 dest[YY][ZZ]=-c*(src[XX][XX]*src[YY][ZZ]-src[YY][XX]*src[XX][ZZ]);
805 dest[ZZ][XX]= c*(src[YY][XX]*src[ZZ][YY]-src[ZZ][XX]*src[YY][YY]);
806 dest[ZZ][YY]=-c*(src[XX][XX]*src[ZZ][YY]-src[ZZ][XX]*src[XX][YY]);
807 dest[ZZ][ZZ]= c*(src[XX][XX]*src[YY][YY]-src[YY][XX]*src[XX][YY]);
810 static gmx_inline void mvmul(matrix a,const rvec src,rvec dest)
812 dest[XX]=a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
813 dest[YY]=a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
814 dest[ZZ]=a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
817 static gmx_inline void mvmul_ur0(matrix a,const rvec src,rvec dest)
819 dest[ZZ]=a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
820 dest[YY]=a[YY][XX]*src[XX]+a[YY][YY]*src[YY];
821 dest[XX]=a[XX][XX]*src[XX];
824 static gmx_inline void tmvmul_ur0(matrix a,const rvec src,rvec dest)
826 dest[XX]=a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
827 dest[YY]= a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
828 dest[ZZ]= a[ZZ][ZZ]*src[ZZ];
831 static gmx_inline void unitv(const rvec src,rvec dest)
835 linv=gmx_invsqrt(norm2(src));
836 dest[XX]=linv*src[XX];
837 dest[YY]=linv*src[YY];
838 dest[ZZ]=linv*src[ZZ];
841 static gmx_inline void unitv_no_table(const rvec src,rvec dest)
845 linv=1.0/sqrt(norm2(src));
846 dest[XX]=linv*src[XX];
847 dest[YY]=linv*src[YY];
848 dest[ZZ]=linv*src[ZZ];
851 static void calc_lll(rvec box,rvec lll)
853 lll[XX] = 2.0*M_PI/box[XX];
854 lll[YY] = 2.0*M_PI/box[YY];
855 lll[ZZ] = 2.0*M_PI/box[ZZ];
858 static gmx_inline real trace(matrix m)
860 return (m[XX][XX]+m[YY][YY]+m[ZZ][ZZ]);
863 static gmx_inline real _divide_err(real a,real b,const char *file,int line)
865 if (fabs(b) <= GMX_REAL_MIN)
866 gmx_fatal(FARGS,"Dividing by zero, file %s, line %d",file,line);
870 static gmx_inline int _mod(int a,int b,char *file,int line)
873 gmx_fatal(FARGS,"Modulo zero, file %s, line %d",file,line);
877 /* Operations on multidimensional rvecs, used e.g. in edsam.c */
878 static void m_rveccopy(int dim, rvec *a, rvec *b)
883 for (i=0; i<dim; i++)
884 copy_rvec(a[i],b[i]);
887 /*computer matrix vectors from base vectors and angles */
888 static void matrix_convert(matrix box, rvec vec, rvec angle)
890 svmul(DEG2RAD,angle,angle);
891 box[XX][XX] = vec[XX];
892 box[YY][XX] = vec[YY]*cos(angle[ZZ]);
893 box[YY][YY] = vec[YY]*sin(angle[ZZ]);
894 box[ZZ][XX] = vec[ZZ]*cos(angle[YY]);
895 box[ZZ][YY] = vec[ZZ]
896 *(cos(angle[XX])-cos(angle[YY])*cos(angle[ZZ]))/sin(angle[ZZ]);
897 box[ZZ][ZZ] = sqrt(sqr(vec[ZZ])
898 -box[ZZ][XX]*box[ZZ][XX]-box[ZZ][YY]*box[ZZ][YY]);
901 #define divide_err(a,b) _divide_err((a),(b),__FILE__,__LINE__)
902 #define mod(a,b) _mod((a),(b),__FILE__,__LINE__)