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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"
115 #include "mpelogging.h"
121 } /* avoid screwing up indentation */
125 #define EXP_LSB 0x00800000
126 #define EXP_MASK 0x7f800000
128 #define FRACT_MASK 0x007fffff
129 #define FRACT_SIZE 11 /* significant part of fraction */
130 #define FRACT_SHIFT (EXP_SHIFT-FRACT_SIZE)
131 #define EXP_ADDR(val) (((val)&EXP_MASK)>>EXP_SHIFT)
132 #define FRACT_ADDR(val) (((val)&(FRACT_MASK|EXP_LSB))>>FRACT_SHIFT)
134 #define PR_VEC(a) a[XX],a[YY],a[ZZ]
136 #ifdef GMX_SOFTWARE_INVSQRT
137 extern const unsigned int * gmx_invsqrt_exptab;
138 extern const unsigned int * gmx_invsqrt_fracttab;
149 #ifdef GMX_SOFTWARE_INVSQRT
150 static real gmx_software_invsqrt(real x)
153 const real three=3.0;
154 t_convert result,bit_pattern;
155 unsigned int exp,fract;
163 exp = EXP_ADDR(bit_pattern.bval);
164 fract = FRACT_ADDR(bit_pattern.bval);
165 result.bval=gmx_invsqrt_exptab[exp] | gmx_invsqrt_fracttab[fract];
168 y=(half*lu*(three-((x*lu)*lu)));
170 y2=(half*y*(three-((x*y)*y)));
172 return y2; /* 10 Flops */
174 return y; /* 5 Flops */
177 #define gmx_invsqrt(x) gmx_software_invsqrt(x)
179 #endif /* gmx_invsqrt */
181 #ifdef GMX_POWERPC_SQRT
182 static real gmx_powerpc_invsqrt(real x)
185 const real three=3.0;
186 t_convert result,bit_pattern;
187 unsigned int exp,fract;
194 lu = __frsqrte((double)x);
196 y=(half*lu*(three-((x*lu)*lu)));
198 #if (GMX_POWERPC_SQRT==2)
199 /* Extra iteration required */
200 y=(half*y*(three-((x*y)*y)));
204 y2=(half*y*(three-((x*y)*y)));
206 return y2; /* 10 Flops */
208 return y; /* 5 Flops */
211 #define gmx_invsqrt(x) gmx_powerpc_invsqrt(x)
213 #endif /* powerpc_invsqrt */
218 # define gmx_invsqrt(x) rsqrt(x)
220 # define gmx_invsqrt(x) (1.0/sqrt(x))
224 # define gmx_invsqrt(x) rsqrtf(x)
225 # elif defined HAVE_RSQRT
226 # define gmx_invsqrt(x) rsqrt(x)
227 # elif defined HAVE_SQRTF
228 # define gmx_invsqrt(x) (1.0/sqrtf(x))
230 # define gmx_invsqrt(x) (1.0/sqrt(x))
236 static real sqr(real x)
241 static gmx_inline double dsqr(double x)
246 /* Maclaurin series for sinh(x)/x, useful for NH chains and MTTK pressure control
247 Here, we compute it to 10th order, which might be overkill, 8th is probably enough,
248 but it's not very much more expensive. */
250 static gmx_inline real series_sinhx(real x)
253 return (1 + (x2/6.0)*(1 + (x2/20.0)*(1 + (x2/42.0)*(1 + (x2/72.0)*(1 + (x2/110.0))))));
256 void vecinvsqrt(real in[],real out[],int n);
257 /* Perform out[i]=1.0/sqrt(in[i]) for n elements */
260 void vecrecip(real in[],real out[],int n);
261 /* Perform out[i]=1.0/(in[i]) for n elements */
263 /* Note: If you need a fast version of vecinvsqrt
264 * and/or vecrecip, call detectcpu() and run the SSE/3DNow/SSE2/Altivec
265 * versions if your hardware supports it.
267 * To use those routines, your memory HAS TO BE CACHE-ALIGNED.
268 * Use snew_aligned(ptr,size,32) to allocate and sfree_aligned to free.
272 static gmx_inline void rvec_add(const rvec a,const rvec b,rvec c)
285 static gmx_inline void dvec_add(const dvec a,const dvec b,dvec c)
298 static gmx_inline void ivec_add(const ivec a,const ivec b,ivec c)
311 static gmx_inline void rvec_inc(rvec a,const rvec b)
324 static gmx_inline void dvec_inc(dvec a,const dvec b)
337 static gmx_inline void rvec_sub(const rvec a,const rvec b,rvec c)
350 static gmx_inline void dvec_sub(const dvec a,const dvec b,dvec c)
363 static gmx_inline void rvec_dec(rvec a,const rvec b)
376 static gmx_inline void copy_rvec(const rvec a,rvec b)
383 static gmx_inline void copy_rvecn(rvec *a,rvec *b,int startn, int endn)
386 for (i=startn;i<endn;i++) {
393 static gmx_inline void copy_dvec(const dvec a,dvec b)
400 static gmx_inline void copy_ivec(const ivec a,ivec b)
407 static gmx_inline void ivec_sub(const ivec a,const ivec b,ivec c)
420 static gmx_inline void copy_mat(matrix a,matrix b)
422 copy_rvec(a[XX],b[XX]);
423 copy_rvec(a[YY],b[YY]);
424 copy_rvec(a[ZZ],b[ZZ]);
427 static gmx_inline void svmul(real a,const rvec v1,rvec v2)
434 static gmx_inline void dsvmul(double a,const dvec v1,dvec v2)
441 static gmx_inline real distance2(const rvec v1,const rvec v2)
443 return sqr(v2[XX]-v1[XX]) + sqr(v2[YY]-v1[YY]) + sqr(v2[ZZ]-v1[ZZ]);
446 static gmx_inline void clear_rvec(rvec a)
448 /* The ibm compiler has problems with inlining this
449 * when we use a const real variable
456 static gmx_inline void clear_dvec(dvec a)
458 /* The ibm compiler has problems with inlining this
459 * when we use a const real variable
466 static gmx_inline void clear_ivec(ivec a)
473 static gmx_inline void clear_rvecs(int n,rvec v[])
475 /* memset(v[0],0,DIM*n*sizeof(v[0][0])); */
478 GMX_MPE_LOG(ev_clear_rvecs_start);
483 GMX_MPE_LOG(ev_clear_rvecs_finish);
486 static gmx_inline void clear_mat(matrix a)
488 /* memset(a[0],0,DIM*DIM*sizeof(a[0][0])); */
492 a[XX][XX]=a[XX][YY]=a[XX][ZZ]=nul;
493 a[YY][XX]=a[YY][YY]=a[YY][ZZ]=nul;
494 a[ZZ][XX]=a[ZZ][YY]=a[ZZ][ZZ]=nul;
497 static gmx_inline real iprod(const rvec a,const rvec b)
499 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
502 static gmx_inline double diprod(const dvec a,const dvec b)
504 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
507 static gmx_inline int iiprod(const ivec a,const ivec b)
509 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
512 static gmx_inline real norm2(const rvec a)
514 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
517 static gmx_inline double dnorm2(const dvec a)
519 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
523 * As dnorm() uses sqrt() (which is slow) _only_ use it if you are sure you
524 * don't need 1/dnorm(), otherwise use dnorm2()*dinvnorm(). */
525 static gmx_inline double dnorm(const dvec a)
527 return sqrt(diprod(a, a));
531 * As norm() uses sqrtf() (which is slow) _only_ use it if you are sure you
532 * don't need 1/norm(), otherwise use norm2()*invnorm(). */
533 static gmx_inline real norm(const rvec a)
535 /* This is ugly, but we deliberately do not define gmx_sqrt() and handle the
536 * float/double case here instead to avoid gmx_sqrt() being accidentally used. */
539 #elif defined HAVE_SQRTF
540 return sqrtf(iprod(a, a));
542 return sqrt(iprod(a, a));
546 static gmx_inline real invnorm(const rvec a)
548 return gmx_invsqrt(norm2(a));
551 static gmx_inline real dinvnorm(const dvec a)
553 return gmx_invsqrt(dnorm2(a));
557 * Do _not_ use these routines to calculate the angle between two vectors
558 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
559 * is very flat close to -1 and 1, which will lead to accuracy-loss.
560 * Instead, use the new gmx_angle() function directly.
562 static gmx_inline real
563 cos_angle(const rvec a,const rvec b)
566 * ax*bx + ay*by + az*bz
567 * cos-vec (a,b) = ---------------------
572 double aa,bb,ip,ipa,ipb,ipab; /* For accuracy these must be double! */
575 for(m=0; (m<DIM); m++) { /* 18 */
584 cosval = ip*gmx_invsqrt(ipab); /* 7 */
597 * Do _not_ use these routines to calculate the angle between two vectors
598 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
599 * is very flat close to -1 and 1, which will lead to accuracy-loss.
600 * Instead, use the new gmx_angle() function directly.
602 static gmx_inline real
603 cos_angle_no_table(const rvec a,const rvec b)
605 /* This version does not need the invsqrt lookup table */
608 double aa,bb,ip,ipa,ipb; /* For accuracy these must be double! */
611 for(m=0; (m<DIM); m++) { /* 18 */
618 cosval=ip/sqrt(ipa*ipb); /* 12 */
629 static gmx_inline void cprod(const rvec a,const rvec b,rvec c)
631 c[XX]=a[YY]*b[ZZ]-a[ZZ]*b[YY];
632 c[YY]=a[ZZ]*b[XX]-a[XX]*b[ZZ];
633 c[ZZ]=a[XX]*b[YY]-a[YY]*b[XX];
636 static gmx_inline void dcprod(const dvec a,const dvec b,dvec c)
638 c[XX]=a[YY]*b[ZZ]-a[ZZ]*b[YY];
639 c[YY]=a[ZZ]*b[XX]-a[XX]*b[ZZ];
640 c[ZZ]=a[XX]*b[YY]-a[YY]*b[XX];
643 /* This routine calculates the angle between a & b without any loss of accuracy close to 0/PI.
644 * If you only need cos(theta), use the cos_angle() routines to save a few cycles.
645 * This routine is faster than it might appear, since atan2 is accelerated on many CPUs (e.g. x86).
647 static gmx_inline real
648 gmx_angle(const rvec a, const rvec b)
658 return atan2(wlen,s);
661 static gmx_inline void mmul_ur0(matrix a,matrix b,matrix dest)
663 dest[XX][XX]=a[XX][XX]*b[XX][XX];
666 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX];
667 dest[YY][YY]= a[YY][YY]*b[YY][YY];
669 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
670 dest[ZZ][YY]= a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
671 dest[ZZ][ZZ]= a[ZZ][ZZ]*b[ZZ][ZZ];
674 static gmx_inline void mmul(matrix a,matrix b,matrix dest)
676 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[XX][YY]*b[YY][XX]+a[XX][ZZ]*b[ZZ][XX];
677 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[YY][ZZ]*b[ZZ][XX];
678 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
679 dest[XX][YY]=a[XX][XX]*b[XX][YY]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[ZZ][YY];
680 dest[YY][YY]=a[YY][XX]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[ZZ][YY];
681 dest[ZZ][YY]=a[ZZ][XX]*b[XX][YY]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
682 dest[XX][ZZ]=a[XX][XX]*b[XX][ZZ]+a[XX][YY]*b[YY][ZZ]+a[XX][ZZ]*b[ZZ][ZZ];
683 dest[YY][ZZ]=a[YY][XX]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[YY][ZZ]*b[ZZ][ZZ];
684 dest[ZZ][ZZ]=a[ZZ][XX]*b[XX][ZZ]+a[ZZ][YY]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
687 static gmx_inline void transpose(matrix src,matrix dest)
689 dest[XX][XX]=src[XX][XX];
690 dest[YY][XX]=src[XX][YY];
691 dest[ZZ][XX]=src[XX][ZZ];
692 dest[XX][YY]=src[YY][XX];
693 dest[YY][YY]=src[YY][YY];
694 dest[ZZ][YY]=src[YY][ZZ];
695 dest[XX][ZZ]=src[ZZ][XX];
696 dest[YY][ZZ]=src[ZZ][YY];
697 dest[ZZ][ZZ]=src[ZZ][ZZ];
700 static gmx_inline void tmmul(matrix a,matrix b,matrix dest)
702 /* Computes dest=mmul(transpose(a),b,dest) - used in do_pr_pcoupl */
703 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[YY][XX]*b[YY][XX]+a[ZZ][XX]*b[ZZ][XX];
704 dest[XX][YY]=a[XX][XX]*b[XX][YY]+a[YY][XX]*b[YY][YY]+a[ZZ][XX]*b[ZZ][YY];
705 dest[XX][ZZ]=a[XX][XX]*b[XX][ZZ]+a[YY][XX]*b[YY][ZZ]+a[ZZ][XX]*b[ZZ][ZZ];
706 dest[YY][XX]=a[XX][YY]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[ZZ][YY]*b[ZZ][XX];
707 dest[YY][YY]=a[XX][YY]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[ZZ][YY]*b[ZZ][YY];
708 dest[YY][ZZ]=a[XX][YY]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[ZZ][YY]*b[ZZ][ZZ];
709 dest[ZZ][XX]=a[XX][ZZ]*b[XX][XX]+a[YY][ZZ]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
710 dest[ZZ][YY]=a[XX][ZZ]*b[XX][YY]+a[YY][ZZ]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
711 dest[ZZ][ZZ]=a[XX][ZZ]*b[XX][ZZ]+a[YY][ZZ]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
714 static gmx_inline void mtmul(matrix a,matrix b,matrix dest)
716 /* Computes dest=mmul(a,transpose(b),dest) - used in do_pr_pcoupl */
717 dest[XX][XX]=a[XX][XX]*b[XX][XX]+a[XX][YY]*b[XX][YY]+a[XX][ZZ]*b[XX][ZZ];
718 dest[XX][YY]=a[XX][XX]*b[YY][XX]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[YY][ZZ];
719 dest[XX][ZZ]=a[XX][XX]*b[ZZ][XX]+a[XX][YY]*b[ZZ][YY]+a[XX][ZZ]*b[ZZ][ZZ];
720 dest[YY][XX]=a[YY][XX]*b[XX][XX]+a[YY][YY]*b[XX][YY]+a[YY][ZZ]*b[XX][ZZ];
721 dest[YY][YY]=a[YY][XX]*b[YY][XX]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[YY][ZZ];
722 dest[YY][ZZ]=a[YY][XX]*b[ZZ][XX]+a[YY][YY]*b[ZZ][YY]+a[YY][ZZ]*b[ZZ][ZZ];
723 dest[ZZ][XX]=a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[XX][YY]+a[ZZ][ZZ]*b[XX][ZZ];
724 dest[ZZ][YY]=a[ZZ][XX]*b[YY][XX]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[YY][ZZ];
725 dest[ZZ][ZZ]=a[ZZ][XX]*b[ZZ][XX]+a[ZZ][YY]*b[ZZ][YY]+a[ZZ][ZZ]*b[ZZ][ZZ];
728 static gmx_inline real det(matrix a)
730 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
731 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
732 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
735 static gmx_inline void m_add(matrix a,matrix b,matrix dest)
737 dest[XX][XX]=a[XX][XX]+b[XX][XX];
738 dest[XX][YY]=a[XX][YY]+b[XX][YY];
739 dest[XX][ZZ]=a[XX][ZZ]+b[XX][ZZ];
740 dest[YY][XX]=a[YY][XX]+b[YY][XX];
741 dest[YY][YY]=a[YY][YY]+b[YY][YY];
742 dest[YY][ZZ]=a[YY][ZZ]+b[YY][ZZ];
743 dest[ZZ][XX]=a[ZZ][XX]+b[ZZ][XX];
744 dest[ZZ][YY]=a[ZZ][YY]+b[ZZ][YY];
745 dest[ZZ][ZZ]=a[ZZ][ZZ]+b[ZZ][ZZ];
748 static gmx_inline void m_sub(matrix a,matrix b,matrix dest)
750 dest[XX][XX]=a[XX][XX]-b[XX][XX];
751 dest[XX][YY]=a[XX][YY]-b[XX][YY];
752 dest[XX][ZZ]=a[XX][ZZ]-b[XX][ZZ];
753 dest[YY][XX]=a[YY][XX]-b[YY][XX];
754 dest[YY][YY]=a[YY][YY]-b[YY][YY];
755 dest[YY][ZZ]=a[YY][ZZ]-b[YY][ZZ];
756 dest[ZZ][XX]=a[ZZ][XX]-b[ZZ][XX];
757 dest[ZZ][YY]=a[ZZ][YY]-b[ZZ][YY];
758 dest[ZZ][ZZ]=a[ZZ][ZZ]-b[ZZ][ZZ];
761 static gmx_inline void msmul(matrix m1,real r1,matrix dest)
763 dest[XX][XX]=r1*m1[XX][XX];
764 dest[XX][YY]=r1*m1[XX][YY];
765 dest[XX][ZZ]=r1*m1[XX][ZZ];
766 dest[YY][XX]=r1*m1[YY][XX];
767 dest[YY][YY]=r1*m1[YY][YY];
768 dest[YY][ZZ]=r1*m1[YY][ZZ];
769 dest[ZZ][XX]=r1*m1[ZZ][XX];
770 dest[ZZ][YY]=r1*m1[ZZ][YY];
771 dest[ZZ][ZZ]=r1*m1[ZZ][ZZ];
774 static gmx_inline void m_inv_ur0(matrix src,matrix dest)
776 double tmp = src[XX][XX]*src[YY][YY]*src[ZZ][ZZ];
777 if (fabs(tmp) <= 100*GMX_REAL_MIN)
778 gmx_fatal(FARGS,"Can not invert matrix, determinant is zero");
780 dest[XX][XX] = 1/src[XX][XX];
781 dest[YY][YY] = 1/src[YY][YY];
782 dest[ZZ][ZZ] = 1/src[ZZ][ZZ];
783 dest[ZZ][XX] = (src[YY][XX]*src[ZZ][YY]*dest[YY][YY]
784 - src[ZZ][XX])*dest[XX][XX]*dest[ZZ][ZZ];
785 dest[YY][XX] = -src[YY][XX]*dest[XX][XX]*dest[YY][YY];
786 dest[ZZ][YY] = -src[ZZ][YY]*dest[YY][YY]*dest[ZZ][ZZ];
792 static gmx_inline void m_inv(matrix src,matrix dest)
794 const real smallreal = (real)1.0e-24;
795 const real largereal = (real)1.0e24;
802 if ((fc <= smallreal) || (fc >= largereal))
803 gmx_fatal(FARGS,"Can not invert matrix, determinant = %e",deter);
805 dest[XX][XX]= c*(src[YY][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[YY][ZZ]);
806 dest[XX][YY]=-c*(src[XX][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[XX][ZZ]);
807 dest[XX][ZZ]= c*(src[XX][YY]*src[YY][ZZ]-src[YY][YY]*src[XX][ZZ]);
808 dest[YY][XX]=-c*(src[YY][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[YY][ZZ]);
809 dest[YY][YY]= c*(src[XX][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[XX][ZZ]);
810 dest[YY][ZZ]=-c*(src[XX][XX]*src[YY][ZZ]-src[YY][XX]*src[XX][ZZ]);
811 dest[ZZ][XX]= c*(src[YY][XX]*src[ZZ][YY]-src[ZZ][XX]*src[YY][YY]);
812 dest[ZZ][YY]=-c*(src[XX][XX]*src[ZZ][YY]-src[ZZ][XX]*src[XX][YY]);
813 dest[ZZ][ZZ]= c*(src[XX][XX]*src[YY][YY]-src[YY][XX]*src[XX][YY]);
816 static gmx_inline void mvmul(matrix a,const rvec src,rvec dest)
818 dest[XX]=a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
819 dest[YY]=a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
820 dest[ZZ]=a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
823 static gmx_inline void mvmul_ur0(matrix a,const rvec src,rvec dest)
825 dest[ZZ]=a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
826 dest[YY]=a[YY][XX]*src[XX]+a[YY][YY]*src[YY];
827 dest[XX]=a[XX][XX]*src[XX];
830 static gmx_inline void tmvmul_ur0(matrix a,const rvec src,rvec dest)
832 dest[XX]=a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
833 dest[YY]= a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
834 dest[ZZ]= a[ZZ][ZZ]*src[ZZ];
837 static gmx_inline void unitv(const rvec src,rvec dest)
841 linv=gmx_invsqrt(norm2(src));
842 dest[XX]=linv*src[XX];
843 dest[YY]=linv*src[YY];
844 dest[ZZ]=linv*src[ZZ];
847 static gmx_inline void unitv_no_table(const rvec src,rvec dest)
851 linv=1.0/sqrt(norm2(src));
852 dest[XX]=linv*src[XX];
853 dest[YY]=linv*src[YY];
854 dest[ZZ]=linv*src[ZZ];
857 static void calc_lll(rvec box,rvec lll)
859 lll[XX] = 2.0*M_PI/box[XX];
860 lll[YY] = 2.0*M_PI/box[YY];
861 lll[ZZ] = 2.0*M_PI/box[ZZ];
864 static gmx_inline real trace(matrix m)
866 return (m[XX][XX]+m[YY][YY]+m[ZZ][ZZ]);
869 static gmx_inline real _divide(real a,real b,const char *file,int line)
871 if (fabs(b) <= GMX_REAL_MIN)
872 gmx_fatal(FARGS,"Dividing by zero, file %s, line %d",file,line);
876 static gmx_inline int _mod(int a,int b,char *file,int line)
879 gmx_fatal(FARGS,"Modulo zero, file %s, line %d",file,line);
883 /* Operations on multidimensional rvecs, used e.g. in edsam.c */
884 static void m_rveccopy(int dim, rvec *a, rvec *b)
889 for (i=0; i<dim; i++)
890 copy_rvec(a[i],b[i]);
893 /*computer matrix vectors from base vectors and angles */
894 static void matrix_convert(matrix box, rvec vec, rvec angle)
896 svmul(DEG2RAD,angle,angle);
897 box[XX][XX] = vec[XX];
898 box[YY][XX] = vec[YY]*cos(angle[ZZ]);
899 box[YY][YY] = vec[YY]*sin(angle[ZZ]);
900 box[ZZ][XX] = vec[ZZ]*cos(angle[YY]);
901 box[ZZ][YY] = vec[ZZ]
902 *(cos(angle[XX])-cos(angle[YY])*cos(angle[ZZ]))/sin(angle[ZZ]);
903 box[ZZ][ZZ] = sqrt(sqr(vec[ZZ])
904 -box[ZZ][XX]*box[ZZ][XX]-box[ZZ][YY]*box[ZZ][YY]);
907 #define divide(a,b) _divide((a),(b),__FILE__,__LINE__)
908 #define mod(a,b) _mod((a),(b),__FILE__,__LINE__)